Mercurial > repos > bgruening > featurestein

annotate test-data/cluster_butina_output1.sdf @ 0:0eb24d808e75 draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
author bgruening
date Mon, 27 Jul 2020 11:31:14 -0400
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0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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2 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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4 26 30 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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5 -8.6396 0.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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6 -7.6023 1.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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7 -7.6071 3.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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8 -6.3104 3.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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9 -5.0090 3.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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10 -5.0040 1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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11 -6.3008 0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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12 -3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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13 -3.7006 -0.6045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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14 -2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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15 -2.5059 -2.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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16 -1.2156 -3.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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18 -2.5404 -5.8196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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19 -3.8308 -5.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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20 -3.8135 -3.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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21 -1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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22 0.0000 -1.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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23 1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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24 2.4732 -1.3190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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25 3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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26 3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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27 2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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28 1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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29 -1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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30 -2.4915 1.5389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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31 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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32 2 3 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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33 3 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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34 4 5 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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35 5 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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36 6 7 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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37 2 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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38 6 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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39 8 9 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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40 9 10 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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41 10 11 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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42 11 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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43 12 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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44 13 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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45 14 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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46 15 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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47 11 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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48 10 17 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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49 17 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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50 18 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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51 19 20 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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52 20 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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53 21 22 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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54 22 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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55 23 24 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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56 19 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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57 24 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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58 17 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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59 25 26 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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60 8 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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61 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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62 > <mr_id> (1)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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63 4358263
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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64
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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65 > <SMI> (1)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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66 Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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67
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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68 > <Cluster> (1)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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69 29
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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71 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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72
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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73 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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74
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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75 43 51 0 0 1 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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76 -4.7204 3.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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77 -4.1471 2.2890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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78 -2.6500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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79 -1.8100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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80 -0.2400 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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diff changeset
81 0.5000 2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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bgruening
parents:
diff changeset
82 -1.0600 2.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
83 -1.8300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
84 -3.0300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
85 -0.9800 -0.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
86 -2.1300 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
87 -3.3200 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
88 -4.5500 -1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
89 -4.5800 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
90 -3.3400 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
91 -2.1300 -2.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
92 0.2400 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
93 1.4300 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
94 1.7600 -4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
95 3.2600 -5.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
96 3.8500 -3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
97 4.9971 -3.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
98 2.6600 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
99 2.6800 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
100 3.7900 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
101 4.9600 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
102 4.9600 2.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
103 3.8100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
104 2.6400 2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
105 2.6400 1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
106 1.4900 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
107 1.4500 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
108 0.2400 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
109 -2.5511 4.8030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
110 -1.9442 5.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
111 -4.0519 4.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
112 -4.6588 3.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
113 -4.7941 6.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
114 -6.2940 6.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
115 -7.0331 7.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
116 -6.2722 8.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
117 -4.7723 8.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
118 -4.0332 7.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
119 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
120 3 2 1 6
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
121 3 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
122 4 5 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
123 6 5 1 6
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
124 6 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
125 7 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
126 3 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
127 8 9 1 1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
128 8 10 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
129 10 11 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
130 11 12 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
131 12 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
132 13 14 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
133 14 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
134 15 16 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
135 11 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
136 16 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
137 17 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
138 18 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
139 19 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
140 20 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
141 21 22 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
142 21 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
143 18 23 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
144 23 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
145 24 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
146 25 26 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
147 26 27 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
148 27 28 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
149 28 29 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
150 29 30 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
151 25 30 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
152 30 31 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
153 6 31 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
154 31 32 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
155 24 32 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
156 32 33 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
157 10 33 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
158 17 33 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
159 4 34 1 6
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
160 34 35 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
161 34 36 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
162 36 37 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
163 36 38 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
164 38 39 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
165 39 40 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
166 40 41 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
167 41 42 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
168 42 43 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
169 38 43 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
170 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
171 > <mr_id> (2)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
172 8573
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
173
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
174 > <SMI> (2)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
175 CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35)N(C)C(=O)c9ccccc9
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
176
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
177 > <Cluster> (2)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
178 2
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
179
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
180 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
181
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
182 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
183
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
184 25 28 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
185 -6.2193 5.8633 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
186 -5.1815 5.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
187 -3.8807 6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
188 -2.5835 5.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
189 -2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
190 -1.2907 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
191 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
192 -2.6111 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
193 -2.6111 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
194 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
195 -1.2907 -2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
196 -2.5870 -3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
197 -2.5835 -5.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
198 -3.8807 -6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
199 -5.1815 -5.2608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
200 -5.1852 -3.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
201 -3.8880 -3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
202 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
203 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
204 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
205 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
206 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
207 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
208 -3.8880 3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
209 -5.1852 3.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
210 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
211 2 3 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
212 3 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
213 4 5 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
214 5 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
215 6 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
216 7 8 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
217 8 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
218 9 10 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
219 10 11 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
220 11 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
221 12 13 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
222 13 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
223 14 15 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
224 15 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
225 16 17 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
226 12 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
227 10 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
228 18 19 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
229 19 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
230 20 21 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
231 21 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
232 22 23 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
233 7 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
234 18 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
235 5 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
236 24 25 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
237 2 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
238 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
239 > <mr_id> (3)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
240 4027
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
241
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
242 > <SMI> (3)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
243 Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
244
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
245 > <Cluster> (3)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
246 28
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
247
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
248 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
249
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
250 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
251
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
252 26 28 0 0 1 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
253 -1.2878 3.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
254 -2.3292 3.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
255 -3.6267 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
256 -4.9300 3.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
257 -4.9364 4.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
258 -3.6187 1.4919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
259 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
260 -2.3155 -0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
261 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
262 -0.9971 -3.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
263 -2.2935 -3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
264 -2.2878 -5.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
265 -3.5824 -6.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
266 -3.5736 -7.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
267 -2.2702 -8.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
268 -0.9756 -7.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
269 -0.9844 -6.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
270 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
271 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
272 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
273 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
274 2.1812 2.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
275 3.3556 2.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
276 1.3808 3.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
277 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
278 -1.0028 1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
279 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
280 3 2 1 1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
281 3 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
282 4 5 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
283 3 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
284 6 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
285 7 8 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
286 8 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
287 9 10 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
288 10 11 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
289 11 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
290 12 13 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
291 13 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
292 14 15 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
293 15 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
294 16 17 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
295 12 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
296 9 18 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
297 18 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
298 19 20 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
299 20 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
300 21 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
301 22 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
302 22 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
303 21 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
304 18 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
305 25 26 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
306 7 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
307 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
308 > <mr_id> (4)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
309 600
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
310
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
311 > <SMI> (4)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
312 CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
313
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
314 > <Cluster> (4)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
315 27
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
316
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
317 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
318
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
319 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
320
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
321 25 28 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
322 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
323 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
324 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
325 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
326 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
327 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
328 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
329 -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
330 -2.7390 2.9810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
331 -4.2067 3.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
332 -4.9546 1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
333 -3.9492 0.8772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
334 -6.4469 1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
335 -7.4153 2.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
336 -8.8906 2.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
337 -9.3937 1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
338 -8.4213 0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
339 -6.9460 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
340 -4.8193 4.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
341 -4.0353 5.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
342 -4.7489 7.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
343 -6.2483 7.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
344 -6.8192 8.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
345 -7.0341 6.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
346 -6.3205 4.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
347 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
348 2 3 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
349 3 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
350 4 5 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
351 5 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
352 6 7 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
353 2 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
354 5 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
355 8 9 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
356 9 10 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
357 10 11 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
358 11 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
359 8 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
360 11 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
361 13 14 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
362 14 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
363 15 16 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
364 16 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
365 17 18 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
366 13 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
367 10 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
368 19 20 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
369 20 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
370 21 22 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
371 22 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
372 22 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
373 24 25 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
374 19 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
375 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
376 > <mr_id> (5)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
377 8393
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
378
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
379 > <SMI> (5)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
380 Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
381
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
382 > <Cluster> (5)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
383 3
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
384
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
385 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
386
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
387 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
388
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
389 27 30 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
390 3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
391 2.5973 -1.5031 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
392 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
393 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
394 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
395 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
396 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
397 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
398 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
399 -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
400 -2.7390 2.9810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
401 -4.2067 3.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
402 -4.9546 1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
403 -3.9492 0.8772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
404 -6.4469 1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
405 -7.4153 2.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
406 -8.8906 2.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
407 -9.3937 1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
408 -8.4213 0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
409 -6.9460 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
410 -4.8193 4.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
411 -4.0353 5.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
412 -4.7489 7.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
413 -6.2483 7.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
414 -6.8192 8.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
415 -7.0341 6.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
416 -6.3205 4.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
417 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
418 2 3 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
419 2 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
420 4 5 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
421 5 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
422 6 7 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
423 7 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
424 8 9 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
425 4 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
426 7 10 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
427 10 11 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
428 11 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
429 12 13 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
430 13 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
431 10 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
432 13 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
433 15 16 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
434 16 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
435 17 18 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
436 18 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
437 19 20 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
438 15 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
439 12 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
440 21 22 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
441 22 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
442 23 24 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
443 24 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
444 24 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
445 26 27 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
446 21 27 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
447 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
448 > <mr_id> (6)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
449 3250
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
450
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
451 > <SMI> (6)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
452 CS(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
453
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
454 > <Cluster> (6)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
455 3
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
456
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
457 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
458
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
459 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
460
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
461 29 33 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
462 -12.5295 0.6317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
463 -11.9608 1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
464 -12.5918 2.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
465 -10.4606 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
466 -9.6699 0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
467 -8.1707 0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
468 -7.4652 1.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
469 -8.2527 3.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
470 -9.7520 3.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
471 -5.9730 1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
472 -4.9669 0.8711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
473 -3.6168 1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
474 -3.7580 2.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
475 -5.2259 3.2843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
476 -2.6389 3.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
477 -1.1867 3.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
478 -0.1511 4.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
479 -0.5731 6.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
480 -2.0307 6.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
481 -3.0662 5.4154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
482 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
483 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
484 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
485 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
486 1.7138 -1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
487 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
488 1.7138 1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
489 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
490 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
491 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
492 2 3 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
493 2 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
494 4 5 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
495 5 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
496 6 7 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
497 7 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
498 8 9 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
499 4 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
500 7 10 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
501 10 11 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
502 11 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
503 12 13 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
504 13 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
505 10 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
506 13 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
507 15 16 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
508 16 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
509 17 18 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
510 18 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
511 19 20 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
512 15 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
513 12 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
514 21 22 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
515 22 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
516 23 24 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
517 24 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
518 25 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
519 26 27 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
520 27 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
521 24 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
522 28 29 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
523 21 29 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
524 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
525 > <mr_id> (7)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
526 4347423
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
527
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
528 > <SMI> (7)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
529 NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccccn3)c4ccc5OCOc5c4
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
530
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
531 > <Cluster> (7)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
532 26
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
533
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
534 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
535
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
536 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
537
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
538 32 34 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
539 3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
540 2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
541 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
542 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
543 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
544 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
545 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
546 -0.0031 3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
547 -1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
548 -1.3092 5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
549 -2.6108 5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
550 -3.9073 5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
551 -5.2112 5.9836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
552 -6.5072 5.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
553 -6.5010 4.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
554 -7.8111 5.9701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
555 -9.1072 5.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
556 -10.4114 5.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
557 -11.7053 5.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
558 -11.6949 3.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
559 -12.7299 3.0882 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
560 -10.3907 2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
561 -9.0969 3.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
562 -10.3803 1.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
563 -11.4150 0.8457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
564 -9.3367 0.8611 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
565 -10.3714 0.2536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
566 -3.9021 3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
567 -2.6005 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
568 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
569 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
570 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
571 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
572 2 3 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
573 3 4 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
574 3 5 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
575 5 6 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
576 6 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
577 7 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
578 8 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
579 9 10 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
580 10 11 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
581 11 12 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
582 12 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
583 13 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
584 14 15 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
585 14 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
586 16 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
587 17 18 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
588 18 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
589 19 20 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
590 20 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
591 20 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
592 22 23 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
593 17 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
594 22 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
595 24 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
596 24 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
597 24 27 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
598 12 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
599 28 29 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
600 9 29 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
601 7 30 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
602 30 31 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
603 31 32 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
604 5 32 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
605 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
606 > <mr_id> (8)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
607 4255941
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
608
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
609 > <SMI> (8)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
610 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
611
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
612 > <Cluster> (8)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
613 25
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
614
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
615 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
616
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
617 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
618
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
619 35 42 0 0 1 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
620 -1.9455 5.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
621 -2.5513 4.8029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
622 -1.8100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
623 -0.2400 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
624 0.5000 2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
625 -1.0600 2.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
626 -1.8300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
627 -3.0300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
628 -2.6500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
629 -4.1471 2.2892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
630 -4.7748 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
631 -0.9800 -0.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
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0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
633 -3.3200 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
634 -4.5500 -1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
635 -4.5800 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
636 -3.3400 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
637 -2.1300 -2.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
638 0.2400 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
639 1.4300 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
640 1.7600 -4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
641 3.2600 -5.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
642 3.8500 -3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
643 4.9971 -3.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
644 2.6600 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
645 2.6800 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
646 3.7900 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
647 4.9600 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
648 4.9600 2.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
649 3.8100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
650 2.6400 2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
651 2.6400 1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
652 1.4900 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
653 1.4500 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
654 0.2400 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
655 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
656 3 2 1 6
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
657 3 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
658 5 4 1 6
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
659 5 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
660 6 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
661 7 8 1 1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
662 7 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
663 3 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
664 9 10 1 6
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
665 10 11 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
666 7 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
667 12 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
668 13 14 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
669 14 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
670 15 16 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
671 16 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
672 17 18 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
673 13 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
674 18 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
675 19 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
676 20 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
677 21 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
678 22 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
679 23 24 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
680 23 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
681 20 25 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
682 25 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
683 26 27 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
684 27 28 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
685 28 29 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
686 29 30 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
687 30 31 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
688 31 32 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
689 27 32 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
690 32 33 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
691 5 33 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
692 33 34 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
693 26 34 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
694 34 35 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
695 12 35 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
696 19 35 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
697 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
698 > <mr_id> (9)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
699 66
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
700
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
701 > <SMI> (9)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
702 CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
703
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
704 > <Cluster> (9)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
705 2
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
706
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
707 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
708
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
709 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
710
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
711 32 35 0 0 1 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
712 7.1381 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
713 6.0456 -2.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
714 4.7409 -1.9129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
715 3.6552 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
716 2.1855 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
717 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
718 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
719 3.7889 0.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
720 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
721 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
722 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
723 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
724 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
725 -3.3560 -1.3452 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
726 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
727 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
728 4.2542 -4.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
729 3.6559 -5.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
730 5.7448 -4.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
731 6.7580 -5.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
732 6.3978 -6.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
733 8.2231 -4.9012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
734 9.2380 -6.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
735 10.7032 -5.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
736 11.0634 -4.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
737 11.7181 -6.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
738 13.1833 -6.4620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
739 14.1993 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
740 15.6630 -7.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
741 16.1108 -5.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
742 15.0949 -4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
743 13.6312 -5.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
744 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
745 2 3 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
746 3 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
747 4 5 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
748 5 6 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
749 6 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
750 7 8 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
751 7 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
752 9 10 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
753 10 11 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
754 11 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
755 12 13 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
756 13 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
757 13 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
758 15 16 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
759 6 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
760 10 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
761 4 17 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
762 17 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
763 17 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
764 2 19 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
765 19 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
766 20 21 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
767 20 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
768 22 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
769 23 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
770 24 25 1 6
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
771 24 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
772 26 27 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
773 27 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
774 28 29 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
775 29 30 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
776 30 31 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
777 31 32 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
778 27 32 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
779 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
780 > <mr_id> (10)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
781 4362206
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
782
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
783 > <SMI> (10)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
784 Cc1[nH]c(/C=C/2\C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
785
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
786 > <Cluster> (10)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
787 24
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
788
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
789 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
790
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
791 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
792
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
793 33 37 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
794 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
795 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
796 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
797 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
798 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
799 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
800 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
801 -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
802 -2.6012 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
803 -3.9015 3.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
804 -3.9069 5.2492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
805 -5.2089 5.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
806 -5.3543 7.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
807 -6.8231 7.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
808 -7.3167 8.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
809 -7.5665 6.4774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
810 -6.5572 5.3678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
811 -5.1993 2.9963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
812 -5.1969 1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
813 -6.4939 0.7411 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
814 -6.4894 -0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
815 -7.7846 -1.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
816 -7.7770 -3.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
817 -6.4742 -3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
818 -6.4636 -5.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
819 -5.1590 -6.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
820 -4.1238 -5.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
821 -5.1483 -7.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
822 -4.3923 -8.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
823 -5.8923 -8.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
824 -5.1790 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
825 -5.1866 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
826 -3.8967 0.7484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
827 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
828 2 3 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
829 3 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
830 4 5 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
831 5 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
832 6 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
833 2 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
834 5 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
835 8 9 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
836 9 10 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
837 10 11 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
838 11 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
839 12 13 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
840 13 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
841 14 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
842 14 16 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
843 16 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
844 12 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
845 10 18 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
846 18 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
847 19 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
848 20 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
849 21 22 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
850 22 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
851 23 24 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
852 24 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
853 25 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
854 26 27 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
855 26 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
856 28 29 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
857 29 30 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
858 28 30 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
859 24 31 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
860 31 32 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
861 21 32 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
862 19 33 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
863 8 33 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
864 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
865 > <mr_id> (11)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
866 4270681
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
867
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
868 > <SMI> (11)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
869 CN1CCN(CC1)c2cc(Nc3cc(C)n[nH]3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
870
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
871 > <Cluster> (11)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
872 23
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
873
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
874 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
875
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
876 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
877
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
878 28 31 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
879 -3.8915 7.2028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
880 -3.8958 6.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
881 -2.5995 5.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
882 -2.6050 3.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
883 -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
884 -3.9091 1.5019 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
885 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
886 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
887 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
888 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
889 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
890 1.2964 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
891 2.5942 -3.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
892 3.6345 -3.1520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
893 2.5918 -5.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
894 1.2915 -5.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
895 -0.0063 -5.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
896 -0.0038 -3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
897 -1.0421 -3.1443 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
898 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
899 3.6321 -1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
900 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
901 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
902 0.0000 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
903 -1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
904 -5.2030 3.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
905 -6.2444 3.1613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
906 -5.1976 5.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
907 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
908 2 3 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
909 3 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
910 4 5 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
911 5 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
912 6 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
913 7 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
914 8 9 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
915 9 10 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
916 10 11 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
917 11 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
918 12 13 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
919 13 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
920 13 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
921 15 16 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
922 16 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
923 17 18 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
924 12 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
925 18 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
926 11 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
927 20 21 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
928 20 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
929 22 23 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
930 23 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
931 10 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
932 24 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
933 7 25 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
934 5 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
935 26 27 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
936 26 28 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
937 2 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
938 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
939 > <mr_id> (12)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
940 13932
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
941
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
942 > <SMI> (12)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
943 Fc1ccc(Sc2ccc3c(c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
944
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
945 > <Cluster> (12)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
946 22
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
947
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
948 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
949
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
950 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
951
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
952 30 33 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
953 -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
954 -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
955 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
956 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
957 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
958 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
959 1.2995 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
960 2.6003 3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
961 3.8969 2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
962 5.1985 3.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
963 5.2037 5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
964 6.2450 5.8341 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
965 3.9072 5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
966 2.6056 5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
967 1.5685 5.8503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
968 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
969 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
970 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
971 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
972 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
973 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
974 -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
975 -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
976 -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
977 -5.2047 -5.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
978 -6.5036 -6.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
979 -7.8028 -5.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
980 -8.8419 -5.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
981 -7.8030 -3.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
982 -6.5041 -3.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
983 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
984 2 3 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
985 3 4 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
986 4 5 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
987 5 6 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
988 6 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
989 7 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
990 8 9 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
991 9 10 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
992 10 11 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
993 11 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
994 11 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
995 13 14 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
996 8 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
997 14 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
998 6 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
999 16 17 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1000 17 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1001 18 19 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1002 5 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1003 19 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1004 20 21 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1005 3 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1006 21 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1007 22 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1008 23 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1009 24 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1010 25 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1011 26 27 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1012 27 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1013 27 29 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1014 29 30 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1015 24 30 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1016 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1017 > <mr_id> (13)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1018 13669
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1019
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1020 > <SMI> (13)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1021 COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1022
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1023 > <Cluster> (13)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1024 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1025
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1026 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1027
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1028 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1029
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1030 28 31 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1031 -7.2684 9.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1032 -6.2336 10.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1033 -6.2447 11.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1034 -4.9512 12.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1035 -3.6467 12.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1036 -2.6119 12.6100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1037 -3.6355 10.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1038 -2.3318 9.7589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1039 -2.3229 8.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1040 -3.3587 7.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1041 -1.0191 7.5146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1042 -1.0102 6.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1043 0.2918 5.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1044 0.2976 3.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1045 -0.9982 3.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1046 -2.3004 3.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1047 -2.3063 5.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1048 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1049 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1050 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1051 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1052 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1053 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1054 2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1055 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1056 2.0825 2.3453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1057 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1058 -4.9291 9.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1059 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1060 2 3 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1061 3 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1062 4 5 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1063 5 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1064 5 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1065 7 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1066 8 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1067 9 10 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1068 9 11 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1069 11 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1070 12 13 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1071 13 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1072 14 15 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1073 15 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1074 16 17 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1075 12 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1076 15 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1077 18 19 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1078 19 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1079 20 21 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1080 21 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1081 22 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1082 23 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1083 24 25 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1084 25 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1085 25 27 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1086 18 27 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1087 22 27 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1088 7 28 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1089 2 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1090 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1091 > <mr_id> (14)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1092 4343227
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1093
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1094 > <SMI> (14)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1095 Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)c3cccc4[nH]nc(N)c34)c1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1096
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1097 > <Cluster> (14)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1098 21
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1099
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1100 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1101
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1102 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1103
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1104 28 31 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1105 0.9024 -2.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1106 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1107 2.8923 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1108 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1109 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1110 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1111 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1112 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1113 -3.6217 1.4865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1114 -4.9153 0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1115 -4.9050 -0.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1116 -6.2216 1.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1117 -6.2319 2.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1118 -7.5360 3.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1119 -8.8299 2.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1120 -8.8197 1.4467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1121 -7.5156 0.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1122 -7.5085 -0.7952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1123 -8.8042 -1.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1124 -8.7971 -3.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1125 -10.0910 -3.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1126 -10.0809 -5.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1127 -8.7768 -6.0534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1128 -7.4829 -5.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1129 -7.4930 -3.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1130 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1131 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1132 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1133 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1134 2 3 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1135 2 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1136 4 5 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1137 5 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1138 6 7 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1139 7 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1140 8 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1141 9 10 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1142 10 11 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1143 10 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1144 12 13 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1145 13 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1146 14 15 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1147 15 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1148 16 17 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1149 12 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1150 17 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1151 18 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1152 19 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1153 20 21 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1154 21 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1155 22 23 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1156 23 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1157 24 25 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1158 20 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1159 8 26 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1160 26 27 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1161 27 28 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1162 6 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1163 2 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1164 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1165 > <mr_id> (15)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1166 4309480
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1167
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1168 > <SMI> (15)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1169 CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc21
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1170
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1171 > <Cluster> (15)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1172 20
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1173
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1174 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1175
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1176 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1177
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1178 38 41 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1179 2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1180 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1181 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1182 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1183 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1184 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1185 -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1186 -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1187 -3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1188 -5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1189 -6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1190 -7.7907 -1.5158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1191 -9.0920 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1192 -9.0940 0.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1193 -10.3907 -1.5203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1194 -11.6919 -0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1195 -12.9910 -1.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1196 -14.2901 -0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1197 -14.2901 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1198 -15.5883 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1199 -15.5861 2.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1200 -16.8826 3.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1201 -16.8774 5.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1202 -18.1730 5.9936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1203 -18.1671 7.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1204 -15.5758 5.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1205 -14.2793 5.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1206 -14.2845 3.7271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1207 -12.9910 1.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1208 -11.6920 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1209 -6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1210 -5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1211 -5.2060 2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1212 -6.2469 3.5887 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1213 -4.1686 3.5950 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1214 -5.2096 4.1917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1215 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1216 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1217 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1218 2 3 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1219 3 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1220 4 5 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1221 5 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1222 6 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1223 7 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1224 8 9 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1225 9 10 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1226 10 11 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1227 11 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1228 12 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1229 13 14 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1230 13 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1231 15 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1232 16 17 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1233 17 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1234 18 19 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1235 19 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1236 20 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1237 21 22 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1238 22 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1239 23 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1240 24 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1241 23 26 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1242 26 27 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1243 27 28 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1244 21 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1245 19 29 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1246 29 30 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1247 16 30 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1248 11 31 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1249 31 32 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1250 8 32 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1251 32 33 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1252 33 34 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1253 33 35 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1254 33 36 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1255 6 37 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1256 37 38 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1257 3 38 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1258 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1259 > <mr_id> (16)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1260 4210240
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1261
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1262 > <SMI> (16)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1263 CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1264
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1265 > <Cluster> (16)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1266 19
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1267
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1268 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1269
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1270 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1271
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1272 37 40 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1273 -7.8008 4.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1274 -7.8002 5.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1275 -6.5006 6.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1276 -6.4983 7.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1277 -7.7964 8.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1278 -7.7945 9.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1279 -5.2025 5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1280 -5.2049 3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1281 -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1282 -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1283 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1284 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1285 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1286 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1287 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1288 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1289 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1290 2.7434 -5.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1291 4.2117 -5.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1292 4.8286 -6.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1293 6.3220 -7.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1294 7.0222 -6.0742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1295 6.9400 -8.4163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1296 8.4334 -8.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1297 9.0531 -9.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1298 10.5459 -10.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1299 11.4192 -8.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1300 10.7995 -7.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1301 11.4981 -6.5169 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1302 9.3067 -7.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1303 4.9571 -4.2322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1304 3.9496 -3.1210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1305 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1306 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1307 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1308 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1309 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1310 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1311 2 3 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1312 3 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1313 4 5 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1314 5 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1315 3 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1316 7 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1317 8 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1318 9 10 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1319 10 11 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1320 11 12 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1321 12 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1322 13 14 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1323 14 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1324 15 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1325 16 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1326 17 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1327 18 19 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1328 19 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1329 20 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1330 21 22 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1331 21 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1332 23 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1333 24 25 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1334 25 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1335 26 27 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1336 27 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1337 28 29 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1338 28 30 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1339 24 30 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1340 19 31 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1341 31 32 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1342 17 32 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1343 15 33 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1344 33 34 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1345 34 35 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1346 35 36 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1347 14 36 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1348 36 37 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1349 11 37 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1350 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1351 > <mr_id> (17)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1352 4345887
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1353
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1354 > <SMI> (17)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1355 CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1356
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1357 > <Cluster> (17)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1358 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1359
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1360 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1361
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1362 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1363
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1364 39 43 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1365 0.0203 11.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1366 -0.8122 10.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1367 -0.3969 9.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1368 -1.4375 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1369 -2.8881 8.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1370 -3.3087 9.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1371 -2.2681 11.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1372 -4.0118 7.4927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1373 -5.4782 7.8082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1374 -6.2314 6.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1375 -5.2305 5.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1376 -3.8775 6.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1377 -2.5812 5.2552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1378 -2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1379 -3.6288 3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1380 -1.2907 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1381 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1382 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1383 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1384 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1385 -1.2907 -2.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1386 -2.5870 -3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1387 -2.5812 -5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1388 -3.8775 -6.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1389 -3.8739 -7.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1390 -5.1711 -8.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1391 -6.4720 -7.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1392 -6.4757 -6.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1393 -5.1785 -5.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1394 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1395 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1396 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1397 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1398 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1399 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1400 -7.7218 6.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1401 -8.4254 7.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1402 -8.2123 5.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1403 -8.9155 6.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1404 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1405 2 3 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1406 3 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1407 4 5 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1408 5 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1409 6 7 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1410 2 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1411 5 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1412 8 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1413 9 10 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1414 10 11 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1415 11 12 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1416 8 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1417 12 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1418 13 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1419 14 15 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1420 14 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1421 16 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1422 17 18 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1423 18 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1424 19 20 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1425 20 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1426 21 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1427 22 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1428 23 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1429 24 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1430 25 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1431 26 27 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1432 27 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1433 28 29 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1434 24 29 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1435 20 30 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1436 30 31 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1437 31 32 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1438 32 33 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1439 33 34 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1440 34 35 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1441 17 35 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1442 30 35 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1443 10 36 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1444 36 37 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1445 36 38 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1446 36 39 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1447 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1448 > <mr_id> (18)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1449 7815
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1450
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1451 > <SMI> (18)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1452 Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1453
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1454 > <Cluster> (18)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1455 18
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1456
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1457 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1458
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1459 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1460
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1461 25 27 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1462 14.5283 -3.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1463 13.4887 -3.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1464 13.4884 -5.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1465 14.5277 -4.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1466 12.1912 -3.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1467 12.0344 -1.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1468 10.5671 -1.2623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1469 9.8389 -2.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1470 8.3466 -2.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1471 7.7381 -4.0910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1472 6.2484 -4.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1473 5.4984 -5.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1474 4.0312 -5.2378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1475 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1476 2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1477 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1478 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1479 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1480 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1481 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1482 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1483 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1484 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1485 5.2447 -3.1359 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1486 10.8209 -3.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1487 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1488 2 3 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1489 2 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1490 2 5 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1491 5 6 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1492 6 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1493 7 8 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1494 8 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1495 9 10 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1496 10 11 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1497 11 12 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1498 12 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1499 13 14 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1500 14 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1501 15 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1502 16 17 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1503 16 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1504 18 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1505 19 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1506 20 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1507 21 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1508 22 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1509 18 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1510 14 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1511 11 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1512 8 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1513 5 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1514 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1515 > <mr_id> (19)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1516 4209966
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1517
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1518 > <SMI> (19)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1519 CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1520
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1521 > <Cluster> (19)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1522 17
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1523
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1524 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1525
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1526 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1527
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1528 29 33 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1529 -10.5010 9.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1530 -9.9159 8.5706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1531 -8.4160 8.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1532 -7.6846 7.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1533 -8.4529 5.9513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1534 -9.9528 5.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1535 -10.6842 7.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1536 -7.7211 4.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1537 -8.4898 3.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1538 -7.7577 2.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1539 -6.2537 2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1540 -5.2684 0.8961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1541 -3.9086 1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1542 -4.0309 2.9602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1543 -5.4850 3.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1544 -6.2015 4.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1545 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1546 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1547 -1.2928 2.6973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1548 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1549 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1550 1.2964 2.6973 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1551 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1552 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1553 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1554 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1555 -1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1556 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1557 -3.6486 -1.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1558 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1559 2 3 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1560 3 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1561 4 5 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1562 5 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1563 6 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1564 2 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1565 5 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1566 8 9 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1567 9 10 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1568 10 11 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1569 11 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1570 12 13 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1571 13 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1572 14 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1573 11 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1574 15 16 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1575 8 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1576 13 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1577 17 18 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1578 18 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1579 18 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1580 20 21 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1581 21 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1582 21 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1583 23 24 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1584 24 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1585 25 26 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1586 20 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1587 26 27 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1588 27 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1589 17 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1590 28 29 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1591 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1592 > <mr_id> (20)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1593 4362207
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1594
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1595 > <SMI> (20)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1596 CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4c(N)c5c(F)cccc5[nH]c4=O
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1597
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1598 > <Cluster> (20)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1599 16
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1600
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1601 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1602
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1603 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1604
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1605 37 41 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1606 2.0907 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1607 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1608 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1609 4.0872 0.0382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1610 4.8208 1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1611 6.3207 1.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1612 7.0514 2.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1613 6.2823 3.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1614 4.7825 3.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1615 4.0518 2.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1616 7.0134 5.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1617 8.2133 5.2968 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1618 6.3978 6.3083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1619 7.5975 6.3266 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1620 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1621 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1622 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1623 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1624 -3.6217 1.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1625 -4.9153 0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1626 -6.2219 1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1627 -7.5133 0.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1628 -7.4980 -0.8010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1629 -6.1914 -1.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1630 -4.9001 -0.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1631 -6.1761 -3.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1632 -7.3795 -3.9124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1633 -6.8992 -5.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1634 -5.3993 -5.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1635 -4.9526 -3.8839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1636 -4.5045 -6.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1637 -4.9789 -7.6197 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1638 -3.3126 -6.3777 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1639 -3.7873 -7.4796 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1640 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1641 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1642 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1643 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1644 2 3 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1645 3 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1646 4 5 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1647 5 6 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1648 6 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1649 7 8 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1650 8 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1651 9 10 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1652 5 10 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1653 8 11 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1654 11 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1655 11 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1656 11 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1657 3 15 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1658 15 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1659 16 17 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1660 17 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1661 18 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1662 19 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1663 20 21 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1664 21 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1665 22 23 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1666 23 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1667 24 25 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1668 20 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1669 24 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1670 26 27 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1671 27 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1672 28 29 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1673 29 30 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1674 26 30 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1675 29 31 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1676 31 32 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1677 31 33 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1678 31 34 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1679 18 35 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1680 35 36 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1681 36 37 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1682 2 37 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1683 16 37 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1684 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1685 > <mr_id> (21)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1686 4349584
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1687
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1688 > <SMI> (21)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1689 Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5ncc([nH]5)C(F)(F)F)ccc13
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1690
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1691 > <Cluster> (21)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1692 15
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1693
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1694 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1695
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1696 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1697
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1698 34 37 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1699 -6.2193 5.8633 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1700 -5.1815 5.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1701 -3.8807 6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1702 -2.5835 5.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1703 -2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1704 -1.2907 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1705 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1706 -2.6111 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1707 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1708 -1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1709 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1710 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1711 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1712 3.8911 -1.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1713 3.8890 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1714 5.1872 -3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1715 5.1850 -5.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1716 6.4832 -6.0096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1717 6.4833 -7.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1718 7.7823 -8.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1719 9.0814 -7.5096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1720 9.0814 -6.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1721 7.7824 -5.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1722 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1723 3.8911 1.5017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1724 3.8890 3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1725 2.8487 3.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1726 5.1872 3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1727 5.1855 4.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1728 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1729 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1730 -3.8880 3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1731 -5.1852 3.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1732 -6.2259 3.1633 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1733 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1734 2 3 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1735 3 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1736 4 5 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1737 5 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1738 6 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1739 7 8 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1740 8 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1741 9 10 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1742 10 11 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1743 11 12 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1744 12 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1745 13 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1746 14 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1747 15 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1748 16 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1749 17 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1750 18 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1751 19 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1752 20 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1753 21 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1754 22 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1755 18 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1756 13 24 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1757 24 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1758 25 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1759 26 27 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1760 26 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1761 28 29 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1762 24 30 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1763 30 31 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1764 7 31 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1765 11 31 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1766 5 32 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1767 32 33 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1768 2 33 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1769 33 34 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1770 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1771 > <mr_id> (22)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1772 902
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1773
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1774 > <SMI> (22)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1775 Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1776
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1777 > <Cluster> (22)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1778 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1779
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1780 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1781
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1782 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1783
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1784 23 25 0 0 1 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1785 -3.5973 1.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1786 -3.5944 3.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1787 -4.8917 3.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1788 -4.8881 5.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1789 -3.5873 6.0231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1790 -2.2900 5.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1791 -2.2935 3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1792 -0.9971 3.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1793 0.0446 3.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1794 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1795 -2.3155 0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1796 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1797 -1.0028 -1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1798 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1799 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1800 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1801 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1802 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1803 -3.5806 7.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1804 -4.6174 8.1281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1805 -2.2781 8.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1806 -2.2714 9.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1807 -2.2661 10.9701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1808 2 1 1 6
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1809 2 3 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1810 3 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1811 4 5 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1812 5 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1813 6 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1814 2 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1815 7 8 1 6
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1816 8 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1817 8 10 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1818 10 11 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1819 11 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1820 12 13 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1821 13 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1822 14 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1823 15 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1824 16 17 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1825 17 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1826 10 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1827 14 18 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1828 5 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1829 19 20 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1830 19 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1831 21 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1832 22 23 3 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1833 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1834 > <mr_id> (23)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1835 4362208
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1836
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1837 > <SMI> (23)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1838 C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1839
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1840 > <Cluster> (23)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1841 14
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1842
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1843 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1844
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1845 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1846
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1847 33 36 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1848 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1849 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1850 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1851 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1852 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1853 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1854 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1855 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1856 0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1857 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1858 2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1859 1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1860 2.5205 -6.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1861 2.0570 -7.5366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1862 0.5570 -7.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1863 -0.3261 -8.7469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1864 -1.8185 -8.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1865 -2.7045 -9.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1866 -4.1957 -9.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1867 -4.8011 -8.2639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1868 -3.9152 -7.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1869 -4.3995 -5.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1870 -2.4240 -7.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1871 -5.0821 -10.8474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1872 -4.4789 -12.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1873 -5.3668 -13.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1874 -6.8577 -13.2656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
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0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1876 -9.2401 -14.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1877 -9.9523 -15.2727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1878 -7.4609 -11.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1879 -6.5731 -10.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1880 0.0935 -6.1100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1881 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1882 2 3 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1883 3 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1884 4 5 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1885 5 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1886 6 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1887 6 8 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1888 2 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1889 8 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1890 9 10 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1891 10 11 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1892 10 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1893 12 13 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1894 13 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1895 14 15 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1896 15 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1897 16 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1898 17 18 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1899 18 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1900 19 20 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1901 20 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1902 21 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1903 21 23 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1904 17 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1905 19 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1906 24 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1907 25 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1908 26 27 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1909 27 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1910 28 29 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1911 29 30 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1912 27 31 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1913 31 32 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1914 24 32 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1915 15 33 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1916 12 33 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1917 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1918 > <mr_id> (24)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1919 4272835
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1920
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1921 > <SMI> (24)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1922 Cc1cccc(Cl)c1NC(=O)c2cnc(Nc3cc(nc(C)n3)N4CCN(CCO)CC4)s2
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1923
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1924 > <Cluster> (24)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1925 13
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1926
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1927 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1928
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1929 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1930
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1931 33 35 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1932 -4.9447 3.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1933 -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1934 -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1935 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1936 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1937 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1938 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1939 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1940 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1941 3.8926 -1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1942 4.9319 -2.0991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1943 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1944 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1945 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1946 2.6056 -5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1947 3.9072 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1948 5.2037 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1949 6.2450 -5.8341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1950 5.1985 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1951 6.2356 -3.1342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1952 3.8969 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1953 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1954 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1955 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1956 -3.9091 -1.5019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1957 -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1958 -2.8664 -3.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1959 -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1960 -5.2025 -5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1961 -6.5006 -6.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1962 -6.4983 -7.5109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1963 -7.5362 -8.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1964 -5.4579 -8.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1965 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1966 2 3 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1967 3 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1968 4 5 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1969 5 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1970 6 7 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1971 7 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1972 8 9 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1973 9 10 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1974 10 11 3 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1975 9 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1976 12 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1977 13 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1978 14 15 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1979 15 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1980 16 17 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1981 17 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1982 17 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1983 19 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1984 19 21 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1985 14 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1986 12 22 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1987 6 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1988 22 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1989 23 24 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1990 4 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1991 24 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1992 25 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1993 26 27 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1994 26 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1995 28 29 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1996 29 30 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1997 30 31 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1998 31 32 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1999 31 33 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2000 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2001 > <mr_id> (25)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2002 2423880
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2003
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2004 > <SMI> (25)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2005 CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2006
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2007 > <Cluster> (25)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2008 1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2009
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2010 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2011
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2012 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2013
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2014 29 31 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2015 -6.2404 5.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2016 -5.2025 5.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2017 -5.2049 3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2018 -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2019 -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2020 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2021 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2022 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2023 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2024 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2025 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2026 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2027 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2028 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2029 2.6056 -5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2030 3.9072 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2031 5.2037 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2032 5.1985 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2033 6.4956 -2.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2034 7.5328 -2.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2035 3.8969 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2036 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2037 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2038 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2039 -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2040 -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2041 -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2042 -5.2025 -5.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2043 -6.2404 -5.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2044 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2045 2 3 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2046 3 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2047 4 5 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2048 5 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2049 6 7 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2050 7 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2051 8 9 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2052 9 10 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2053 10 11 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2054 11 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2055 12 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2056 13 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2057 14 15 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2058 15 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2059 16 17 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2060 17 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2061 18 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2062 19 20 3 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2063 18 21 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2064 14 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2065 12 22 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2066 8 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2067 22 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2068 23 24 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2069 6 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2070 24 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2071 25 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2072 26 27 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2073 27 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2074 28 29 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2075 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2076 > <mr_id> (26)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2077 2050
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2078
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2079 > <SMI> (26)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2080 COCCOc1cc2ncnc(Nc3cccc(C#C)c3)c2cc1OCCOC
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2081
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2082 > <Cluster> (26)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2083 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2084
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2085 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2086
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2087 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2088
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2089 28 31 0 0 1 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2090 -1.2770 7.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2091 -1.2813 5.9982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2092 -2.5829 5.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2093 -2.5882 3.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2094 -1.2919 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2095 0.0099 3.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2096 1.0470 3.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2097 0.0151 5.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2098 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2099 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2100 -3.6486 1.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2101 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2102 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2103 -1.2928 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2104 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2105 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2106 1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2107 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2108 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2109 1.2964 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2110 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2111 3.8926 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2112 5.1905 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2113 6.4908 1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2114 6.4931 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2115 5.1953 3.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2116 3.8951 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2117 2.8568 3.6007 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2118 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2119 2 3 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2120 3 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2121 4 5 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2122 5 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2123 6 7 1 1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2124 6 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2125 2 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2126 5 9 1 1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2127 9 10 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2128 10 11 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2129 10 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2130 12 13 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2131 13 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2132 13 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2133 15 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2134 16 17 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2135 16 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2136 18 19 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2137 19 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2138 20 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2139 9 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2140 15 21 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2141 19 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2142 22 23 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2143 23 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2144 24 25 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2145 25 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2146 26 27 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2147 22 27 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2148 27 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2149 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2150 > <mr_id> (27)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2151 3645
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2152
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2153 > <SMI> (27)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2154 CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccccc4Cl
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2155
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2156 > <Cluster> (27)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2157 12
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2158
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2159 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2160
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2161 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2162
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2163 31 34 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2164 -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2165 -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2166 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2167 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2168 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2169 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2170 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2171 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2172 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2173 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2174 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2175 2.6056 -5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2176 3.9072 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2177 5.2037 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2178 6.2450 -5.8341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2179 5.1985 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2180 6.2356 -3.1342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2181 3.8969 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2182 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2183 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2184 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2185 -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2186 -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2187 -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2188 -5.2025 -5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2189 -6.5006 -6.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2190 -6.5005 -7.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2191 -7.7994 -8.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2192 -9.0986 -7.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2193 -9.0988 -6.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2194 -7.7999 -5.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2195 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2196 2 3 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2197 3 4 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2198 4 5 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2199 5 6 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2200 6 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2201 7 8 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2202 8 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2203 9 10 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2204 10 11 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2205 11 12 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2206 12 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2207 13 14 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2208 14 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2209 14 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2210 16 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2211 16 18 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2212 11 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2213 9 19 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2214 5 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2215 19 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2216 20 21 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2217 3 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2218 21 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2219 22 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2220 23 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2221 24 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2222 25 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2223 26 27 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2224 27 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2225 28 29 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2226 29 30 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2227 30 31 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2228 26 31 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2229 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2230 > <mr_id> (28)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2231 7006
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2232
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2233 > <SMI> (28)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2234 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2235
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2236 > <Cluster> (28)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2237 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2238
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2239 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2240
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2241 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2242
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2243 27 29 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2244 2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2245 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2246 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2247 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2248 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2249 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2250 -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2251 -3.8990 0.7455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2252 -5.2003 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2253 -5.2004 2.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2254 -6.4995 3.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2255 -7.7985 2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2256 -9.0998 3.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2257 -10.3985 2.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2258 -10.3933 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2259 -11.6898 0.7340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2260 -12.9914 1.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2261 -14.0285 0.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2262 -12.9966 2.9795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2263 -11.7002 3.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2264 -11.7044 4.9340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2265 -7.7985 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2266 -6.4994 0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2267 -6.5025 -0.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2268 -7.5426 -1.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2269 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2270 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2271 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2272 2 3 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2273 3 4 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2274 4 5 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2275 5 6 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2276 6 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2277 7 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2278 8 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2279 9 10 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2280 10 11 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2281 11 12 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2282 12 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2283 13 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2284 14 15 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2285 15 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2286 16 17 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2287 17 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2288 17 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2289 19 20 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2290 14 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2291 20 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2292 12 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2293 22 23 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2294 9 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2295 23 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2296 24 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2297 6 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2298 26 27 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2299 3 27 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2300 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2301 > <mr_id> (29)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2302 4362210
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2303
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2304 > <SMI> (29)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2305 COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2306
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2307 > <Cluster> (29)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2308 11
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2309
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2310 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2311
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2312 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2313
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2314 31 34 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2315 -4.6549 0.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2316 -3.6187 1.4919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2317 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2318 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2319 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2320 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2321 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2322 2.0907 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2323 2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2324 3.7889 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2325 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2326 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2327 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2328 -3.6267 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2329 -4.9282 3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2330 -4.9331 5.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2331 -3.6365 5.9928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2332 -2.3350 5.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2333 -1.0361 5.9990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2334 0.2650 5.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2335 1.5642 6.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2336 2.8631 5.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2337 2.8628 3.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2338 3.9020 3.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2339 1.5637 3.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2340 0.2648 3.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2341 1.5634 1.4998 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2342 2.6021 0.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2343 0.5238 0.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2344 1.5626 0.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2345 -2.3301 3.7470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2346 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2347 2 3 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2348 3 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2349 4 5 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2350 5 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2351 6 7 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2352 7 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2353 7 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2354 9 10 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2355 9 11 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2356 11 12 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2357 6 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2358 12 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2359 3 13 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2360 2 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2361 14 15 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2362 15 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2363 16 17 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2364 17 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2365 18 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2366 19 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2367 20 21 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2368 21 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2369 22 23 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2370 23 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2371 23 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2372 25 26 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2373 20 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2374 25 27 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2375 27 28 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2376 27 29 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2377 27 30 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2378 18 31 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2379 14 31 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2380 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2381 > <mr_id> (30)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2382 4303161
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2383
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2384 > <SMI> (30)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2385 CN(c1ccc2c(C)n(C)nc2c1)c3ccnc(Nc4ccc(C)c(c4)S(=O)(=O)N)n3
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2386
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2387 > <Cluster> (30)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2388 10
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2389
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2390 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2391
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2392 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2393
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2394 37 41 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2395 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2396 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2397 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2398 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2399 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2400 -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2401 -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2402 -5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2403 -6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2404 -6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2405 -5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2406 -3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2407 -7.7876 -1.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2408 -8.8299 -0.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2409 -7.7802 -3.0220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2410 -9.0758 -3.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2411 -9.0707 -5.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2412 -10.3671 -6.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2413 -11.6687 -5.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2414 -12.7059 -5.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2415 -11.6740 -3.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2416 -12.9748 -3.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2417 -12.9779 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2418 -14.2769 -0.7892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2419 -14.2770 0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2420 -12.9780 1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2421 -11.6789 0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2422 -11.6789 -0.7891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2423 -10.3792 1.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2424 -10.3768 2.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2425 -9.0766 3.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2426 -7.7787 2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2427 -7.7811 1.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2428 -9.0813 0.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2429 -10.3776 -3.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2430 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2431 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2432 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2433 2 3 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2434 3 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2435 4 5 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2436 5 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2437 6 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2438 7 8 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2439 8 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2440 9 10 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2441 10 11 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2442 11 12 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2443 7 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2444 10 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2445 13 14 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2446 13 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2447 15 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2448 16 17 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2449 17 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2450 18 19 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2451 19 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2452 19 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2453 21 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2454 22 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2455 23 24 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2456 24 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2457 25 26 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2458 26 27 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2459 27 28 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2460 23 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2461 27 29 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2462 29 30 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2463 30 31 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2464 31 32 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2465 32 33 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2466 33 34 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2467 29 34 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2468 21 35 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2469 16 35 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2470 5 36 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2471 36 37 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2472 2 37 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2473 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2474 > <mr_id> (31)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2475 2087
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2476
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2477 > <SMI> (31)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2478 CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2479
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2480 > <Cluster> (31)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2481 9
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2482
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2483 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2484
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2485 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2486
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2487 27 29 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2488 4.0391 -6.2662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2489 3.3372 -5.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2490 3.8056 -3.8679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2491 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2492 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2493 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2494 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2495 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2496 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2497 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2498 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2499 -2.5988 1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2500 -2.5996 2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2501 -3.6378 0.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2502 -3.6383 2.0999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2503 1.3786 -3.8595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2504 1.8372 -5.2877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2505 0.9498 -6.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2506 1.4321 -7.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2507 -0.5420 -6.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2508 -1.4322 -7.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2509 -0.9518 -8.6377 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2510 -2.9229 -7.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2511 -3.5234 -5.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2512 -2.6333 -4.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2513 -1.1427 -4.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2514 -0.4306 -3.9902 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2515 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2516 2 3 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2517 3 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2518 4 5 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2519 5 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2520 6 7 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2521 7 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2522 8 9 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2523 9 10 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2524 10 11 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2525 6 11 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2526 9 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2527 12 13 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2528 12 14 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2529 12 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2530 4 16 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2531 16 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2532 2 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2533 17 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2534 18 19 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2535 18 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2536 20 21 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2537 21 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2538 21 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2539 23 24 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2540 24 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2541 25 26 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2542 20 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2543 26 27 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2544 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2545 > <mr_id> (32)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2546 4197090
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2547
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2548 > <SMI> (32)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2549 Nc1nc(Nc2ccc(cc2)S(=O)(=O)N)nn1C(=O)c3c(F)cccc3F
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2550
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2551 > <Cluster> (32)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2552 8
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2553
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2554 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2555
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2556 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2557
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2558 40 44 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2559 -12.6605 -0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2560 -11.9527 -1.2335 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2561 -12.4383 -2.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2562 -13.1458 -1.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2563 -10.4605 -1.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2564 -9.8531 0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2565 -8.3610 0.4613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2566 -7.7536 1.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2567 -6.2640 1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2568 -5.5150 3.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2569 -4.0476 2.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2570 -3.9086 1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2571 -5.2594 0.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2572 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2573 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2574 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2575 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2576 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2577 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2578 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2579 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2580 1.2995 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2581 2.6003 3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2582 2.6056 5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2583 3.9072 5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2584 5.2037 5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2585 6.5045 5.9863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2586 6.5075 7.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2587 7.8083 8.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2588 7.8136 9.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2589 9.1152 10.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2590 10.4116 9.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2591 10.4065 8.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2592 11.4437 7.6233 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2593 9.1049 7.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2594 5.1985 3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2595 6.2356 3.1342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2596 3.8969 2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2597 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2598 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2599 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2600 2 3 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2601 2 4 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2602 2 5 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2603 5 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2604 6 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2605 7 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2606 8 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2607 9 10 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2608 10 11 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2609 11 12 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2610 12 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2611 9 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2612 12 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2613 14 15 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2614 15 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2615 16 17 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2616 17 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2617 18 19 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2618 19 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2619 20 21 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2620 21 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2621 22 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2622 23 24 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2623 24 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2624 25 26 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2625 26 27 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2626 27 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2627 28 29 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2628 29 30 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2629 30 31 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2630 31 32 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2631 32 33 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2632 33 34 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2633 33 35 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2634 29 35 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2635 26 36 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2636 36 37 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2637 36 38 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2638 23 38 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2639 21 39 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2640 17 39 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2641 39 40 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2642 14 40 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2643 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2644 > <mr_id> (33)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2645 2424686
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2646
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2647 > <SMI> (33)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2648 CS(=O)(=O)CCNCc1ccc(o1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2649
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2650 > <Cluster> (33)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2651 7
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2652
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2653 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2654
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2655 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2656
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2657 35 40 0 0 1 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2658 -8.6033 -1.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2659 -7.5631 -0.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2660 -7.5616 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2661 -6.2641 -1.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2662 -4.9600 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2663 -3.6300 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2664 -2.2900 -0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2665 -0.9500 -1.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2666 0.2800 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2667 1.5200 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2668 2.8600 -0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2669 2.8600 0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2670 4.3300 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2671 4.6977 2.5323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2672 5.2300 0.1400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2673 4.3300 -1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2674 4.7095 -2.2284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2675 1.5200 1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2676 0.2800 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2677 -0.9500 1.6700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2678 -2.2700 0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2679 -3.6200 1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2680 -4.9500 0.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2681 -0.4800 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2682 -1.2400 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2683 -0.4700 5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2684 1.0500 5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2685 1.8200 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2686 1.0500 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2687 1.0400 -2.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2688 1.8200 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2689 1.0400 -5.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2690 -0.4900 -5.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2691 -1.2500 -4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2692 -0.4800 -2.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2693 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2694 2 3 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2695 2 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2696 5 4 1 1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2697 5 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2698 6 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2699 7 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2700 8 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2701 9 10 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2702 10 11 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2703 11 12 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2704 12 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2705 13 14 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2706 13 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2707 15 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2708 11 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2709 16 17 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2710 12 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2711 18 19 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2712 19 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2713 20 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2714 21 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2715 22 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2716 5 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2717 20 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2718 24 25 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2719 25 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2720 26 27 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2721 27 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2722 28 29 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2723 18 29 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2724 24 29 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2725 10 30 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2726 30 31 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2727 31 32 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2728 32 33 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2729 33 34 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2730 34 35 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2731 8 35 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2732 30 35 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2733 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2734 > <mr_id> (34)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2735 67
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2736
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2737 > <SMI> (34)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2738 CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c4cn(CCO1)c5ccccc45)c6ccccc26
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2739
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2740 > <Cluster> (34)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2741 6
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2742
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2743 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2744
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2745 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2746
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2747 41 45 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2748 -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2749 -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2750 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2751 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2752 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2753 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2754 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2755 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2756 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2757 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2758 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2759 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2760 -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2761 -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2762 -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2763 -5.2025 -5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2764 -6.5006 -6.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2765 -6.5005 -7.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2766 -7.7994 -8.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2767 -9.0986 -7.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2768 -9.0988 -6.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2769 -7.7999 -5.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2770 1.2964 2.9980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2771 2.5942 3.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2772 2.5918 5.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2773 1.2915 5.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2774 -0.0063 5.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2775 -0.0038 3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2776 1.2859 7.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2777 2.3231 8.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2778 -0.0161 8.2454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2779 -0.0217 9.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2780 -1.3220 10.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2781 -1.3245 11.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2782 -0.0267 12.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2783 -0.0261 14.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2784 1.2735 14.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2785 1.2739 16.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2786 2.3127 14.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2787 1.2736 11.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2788 1.2761 10.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2789 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2790 2 3 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2791 3 4 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2792 4 5 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2793 5 6 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2794 6 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2795 7 8 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2796 8 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2797 9 10 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2798 5 10 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2799 10 11 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2800 11 12 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2801 3 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2802 12 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2803 13 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2804 14 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2805 15 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2806 16 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2807 17 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2808 18 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2809 19 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2810 20 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2811 21 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2812 17 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2813 6 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2814 23 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2815 24 25 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2816 25 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2817 26 27 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2818 27 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2819 23 28 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2820 26 29 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2821 29 30 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2822 29 31 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2823 31 32 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2824 32 33 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2825 33 34 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2826 34 35 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2827 35 36 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2828 36 37 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2829 37 38 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2830 37 39 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2831 35 40 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2832 40 41 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2833 32 41 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2834 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2835 > <mr_id> (35)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2836 4291116
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2837
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2838 > <SMI> (35)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2839 COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2840
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2841 > <Cluster> (35)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2842 5
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2843
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2844 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2845
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2846 RDKit 2D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2847
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2848 34 38 0 0 0 0 0 0 0 0999 V2000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2849 -5.7794 -9.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2850 -4.8342 -9.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2851 -3.7215 -9.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2852 -5.0445 -7.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2853 -6.4347 -6.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2854 -6.6418 -5.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2855 -5.4588 -4.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2856 -5.6629 -3.0890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2857 -4.4777 -2.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2858 -4.6909 -0.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2859 -3.5360 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2860 -2.1322 -0.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2861 -1.1017 0.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2862 0.4087 0.6930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2863 1.2438 -0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2864 2.7297 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2865 3.5918 -1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2866 3.0835 -2.6775 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2867 5.0862 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2868 5.7221 -0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2869 4.8635 1.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2870 3.3690 0.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2871 2.6835 1.9830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2872 0.7996 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2873 1.9546 -2.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2874 1.7236 -4.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2875 2.6594 -5.1934 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2876 0.3554 -4.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2877 -0.8174 -3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2878 -0.5686 -2.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2879 -1.8835 -1.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2880 -3.0918 -2.7364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2881 -4.0686 -5.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2882 -3.8615 -6.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2883 1 2 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2884 2 3 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2885 2 4 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2886 4 5 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2887 5 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2888 6 7 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2889 7 8 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2890 8 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2891 9 10 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2892 10 11 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2893 11 12 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2894 12 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2895 13 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2896 14 15 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2897 15 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2898 16 17 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2899 17 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2900 17 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2901 19 20 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2902 20 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2903 21 22 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2904 16 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2905 22 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2906 15 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2907 24 25 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2908 25 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2909 26 27 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2910 26 28 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2911 28 29 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2912 29 30 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2913 24 30 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2914 30 31 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2915 12 31 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2916 31 32 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2917 9 32 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2918 7 33 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2919 33 34 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2920 4 34 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2921 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2922 > <mr_id> (36)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2923 4297285
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2924
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2925 > <SMI> (36)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2926 OC(=O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c5cc(Cl)ccc5-c3n2)cc1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2927
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2928 > <Cluster> (36)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2929 4
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2930
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
2931 $$$$