Mercurial > repos > bgruening > featurestein

annotate test-data/screen_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
parents
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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 9-16b
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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2 RDKit 3D
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 21 23 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 -4.9867 0.1332 -0.5004 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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6 -5.0262 -1.1893 -0.3412 C 0 0 0 0 0 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 -3.9974 -1.9346 0.0633 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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8 -2.8398 -1.3126 0.3203 C 0 0 0 0 0 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 -2.6816 0.0699 0.1907 C 0 0 0 0 0 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 -3.8313 0.7559 -0.2181 C 0 0 0 0 0 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 -1.7465 -2.0680 0.7264 C 0 0 0 0 0 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 -0.5043 -1.4864 1.0050 C 0 0 0 0 0 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 -0.3302 -0.1069 0.8851 C 0 0 0 0 0 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 -1.4213 0.6647 0.4658 C 0 0 0 0 0 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 1.0121 0.5318 1.1605 C 0 0 0 0 0 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 1.8059 0.5464 -0.0553 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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17 3.0828 1.0577 -0.1482 C 0 0 0 0 0 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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18 3.7446 1.0076 -1.3839 C 0 0 0 0 0 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 5.0410 1.5119 -1.5408 C 0 0 0 0 0 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 5.6956 2.0777 -0.4531 C 0 0 0 0 0 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 5.0626 2.1407 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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22 3.7648 1.6335 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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23 -3.8378 2.1248 -0.4237 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
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24 -6.1980 -1.8263 -0.6104 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
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25 7.2886 2.7013 -0.6366 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"
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26 1 2 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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27 1 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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28 2 3 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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29 2 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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30 3 4 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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31 4 5 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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32 4 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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33 5 6 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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34 5 10 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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35 6 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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36 7 8 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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37 8 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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38 9 10 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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39 9 11 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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40 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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41 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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42 13 14 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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43 13 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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44 14 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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45 15 16 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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46 16 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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47 16 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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48 17 18 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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49 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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50 > <Name> (1)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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51 9-16b
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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52
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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53 > <Family> (1)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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54 G.1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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55
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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56 > <PC_uM> (1)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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diff changeset
57 0.600000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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58
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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59 > <TG_uM> (1)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
60 0.075000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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61
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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62 > <RL_uM> (1)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
63 0.073000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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diff changeset
64
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
65 > <set> (1)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
66 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
67
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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68 > <Similarity> (1)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
69 0.47531572904707231
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
70
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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71 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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72 15-2
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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73 RDKit 3D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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74
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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75 20 22 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
76 -3.7354 0.6372 -2.0152 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:
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77 -3.7604 -0.6645 -2.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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78 -2.6806 -1.4420 -2.3789 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:
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79 -1.4867 -0.8728 -2.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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80 -1.3382 0.4796 -1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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81 -2.5375 1.1964 -1.7803 C 0 0 0 0 0 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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parents:
diff changeset
82 -0.3418 -1.6499 -2.2597 C 0 0 0 0 0 0 0 0 0 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 0.9396 -1.1142 -2.0599 C 0 0 0 0 0 0 0 0 0 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 1.1177 0.2327 -1.7566 C 0 0 0 0 0 0 0 0 0 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 -0.0366 1.0189 -1.6674 C 0 0 0 0 0 0 0 0 0 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 2.3461 0.8224 -1.5623 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
87 3.9008 -0.5630 -0.2530 C 0 0 0 0 0 0 0 0 0 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 3.8462 0.1293 0.9674 C 0 0 0 0 0 0 0 0 0 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 4.1163 -0.5259 2.1707 C 0 0 0 0 0 0 0 0 0 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 4.4506 -1.8786 2.1688 C 0 0 0 0 0 0 0 0 0 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 4.5177 -2.5765 0.9646 C 0 0 0 0 0 0 0 0 0 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 4.2480 -1.9226 -0.2398 C 0 0 0 0 0 0 0 0 0 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 -2.5670 2.5547 -1.5154 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
94 -4.9715 -1.2419 -2.5250 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
95 3.6357 0.1474 -1.5628 C 0 0 0 0 0 0 0 0 0 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 1 2 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
97 1 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
98 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
99 2 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
100 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
101 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
102 4 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
103 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
104 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
105 6 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
106 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
107 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
108 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
109 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
110 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
111 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
112 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
113 12 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
114 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
115 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
116 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
117 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
118 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
119 > <Name> (2)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
120 15-2
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
121
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
122 > <Family> (2)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
123 G.1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
124
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
125 > <PC_uM> (2)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
126 8.700000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
127
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
128 > <TG_uM> (2)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
129 0.320000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
130
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
131 > <RL_uM> (2)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
132 0.660000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
133
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
134 > <set> (2)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
135 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
136
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
137 > <Similarity> (2)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
138 0.47147846332945287
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
139
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
140 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
141 10-2a
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
142 RDKit 3D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
143
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
144 22 24 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
145 -4.5176 -0.1611 1.4137 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
146 -4.5340 -1.4721 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
147 -3.4679 -2.2689 1.2504 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
148 -2.2953 -1.7123 1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
149 -2.1583 -0.3488 1.8531 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
150 -3.3452 0.3884 1.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
151 -1.1637 -2.5162 1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
152 0.0960 -2.0010 1.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
153 0.2486 -0.6431 2.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
154 -0.8814 0.1803 2.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
155 1.6020 -0.0656 2.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
156 3.8513 1.5509 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
157 3.0908 1.4532 -0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
158 3.5865 1.9631 -2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
159 4.8402 2.5719 -2.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
160 5.6025 2.6730 -1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
161 5.1111 2.1647 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
162 -3.3787 1.7559 1.9811 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
163 -5.7213 -2.0391 0.8282 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
164 2.1454 0.4627 1.3602 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
165 3.3701 1.0256 1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
166 4.0070 1.1014 2.5348 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
167 1 2 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
168 1 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
169 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
170 2 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
171 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
172 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
173 4 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
174 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
175 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
176 6 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
177 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
178 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
179 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
180 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
181 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
182 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
183 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
184 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
185 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
186 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
187 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
188 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
189 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
190 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
191 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
192 > <Name> (3)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
193 10-2a
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
194
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
195 > <Family> (3)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
196 G.1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
197
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
198 > <PC_uM> (3)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
199 0.600000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
200
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
201 > <TG_uM> (3)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
202 0.099000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
203
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
204 > <RL_uM> (3)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
205 0.390000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
206
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
207 > <set> (3)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
208 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
209
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
210 > <Similarity> (3)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
211 0.4728950403690888
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
212
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
213 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
214 10-8a
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
215 RDKit 3D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
216
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
217 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
218 -4.5023 -0.6467 2.2104 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
219 -4.5428 -1.9484 1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
220 -3.4898 -2.7650 1.9671 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
221 -2.3054 -2.2394 2.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
222 -2.1432 -0.8884 2.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
223 -3.3181 -0.1290 2.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
224 -1.1869 -3.0637 2.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
225 0.0842 -2.5807 2.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
226 0.2620 -1.2355 2.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
227 -0.8550 -0.3919 2.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
228 1.6269 -0.6899 3.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
229 3.8023 1.1323 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
230 3.0055 1.1347 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
231 3.4633 1.7457 -1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
232 4.7214 2.3609 -1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
233 5.5186 2.3591 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
234 5.0609 1.7485 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
235 -3.3268 1.2309 2.8325 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
236 -5.7423 -2.4832 1.5720 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
237 2.1354 -0.0598 2.1380 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
238 3.3612 0.4974 2.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
239 4.0279 0.4905 3.3087 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
240 5.1642 2.9968 -2.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
241 4.5221 3.0346 -3.6612 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
242 6.3874 3.5494 -2.5224 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
243 1 2 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
244 1 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
245 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
246 2 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
247 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
248 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
249 4 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
250 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
251 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
252 6 18 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
253 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
254 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
255 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
256 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
257 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
258 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
259 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
260 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
261 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
262 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
263 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
264 15 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
265 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
266 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
267 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
268 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
269 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
270 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
271 > <Name> (4)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
272 10-8a
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
273
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
274 > <Family> (4)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
275 G.1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
276
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
277 > <PC_uM> (4)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
278 1.000000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
279
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
280 > <TG_uM> (4)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
281 1.000000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
282
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
283 > <RL_uM> (4)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
284 1.100000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
285
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
286 > <set> (4)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
287 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
288
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
289 > <Similarity> (4)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
290 0.48394495412844035
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
291
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
292 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
293 10-11a
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
294 RDKit 3D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
295
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
296 20 22 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
297 -4.7372 0.1671 -0.4874 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
298 -4.7721 -1.1560 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
299 -3.7396 -1.8991 0.0672 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
300 -2.5825 -1.2744 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
301 -2.4283 0.1088 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
302 -3.5824 0.7926 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
303 -1.4854 -2.0274 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
304 -0.2434 -1.4432 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
305 -0.0725 -0.0631 0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
306 -1.1678 0.7062 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
307 1.2694 0.5783 1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
308 2.0689 0.5760 -0.0675 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
309 3.3492 1.0818 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
310 4.0231 1.0110 -1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
311 5.3226 1.5070 -1.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
312 5.9749 2.0869 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
313 5.3256 2.1686 0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
314 4.0250 1.6698 0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
315 -3.5942 2.1623 -0.4097 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
316 -5.9430 -1.7957 -0.5986 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
317 1 2 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
318 1 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
319 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
320 2 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
321 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
322 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
323 4 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
324 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
325 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
326 6 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
327 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
328 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
329 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
330 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
331 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
332 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
333 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
334 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
335 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
336 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
337 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
338 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
339 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
340 > <Name> (5)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
341 10-11a
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
342
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
343 > <Family> (5)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
344 G.1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
345
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
346 > <PC_uM> (5)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
347 0.980000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
348
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
349 > <TG_uM> (5)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
350 0.100000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
351
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
352 > <RL_uM> (5)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
353 0.440000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
354
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
355 > <set> (5)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
356 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
357
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
358 > <Similarity> (5)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
359 0.46055684454756379
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
360
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
361 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
362 6-13
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
363 RDKit 3D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
364
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
365 14 15 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
366 -1.9806 -0.2385 -0.7299 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
367 -1.8977 -1.5630 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
368 -0.7535 -2.2379 -0.7857 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
369 0.3891 -1.5425 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
370 0.4503 -0.1398 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
371 -0.8301 0.4601 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
372 1.5632 -2.2815 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
373 2.8179 -1.6798 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
374 2.9099 -0.2976 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
375 1.7475 0.4853 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
376 -1.0121 1.8402 -0.7119 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
377 -3.0550 -2.2773 -0.7271 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
378 2.0075 2.2671 -0.8363 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
379 2.6300 2.4802 0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
380 1 2 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
381 1 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
382 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
383 2 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
384 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
385 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
386 4 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
387 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
388 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
389 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
390 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
391 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
392 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
393 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
394 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
395 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
396 > <Name> (6)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
397 6-13
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
398
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
399 > <Family> (6)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
400 G.2
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
401
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
402 > <PC_uM> (6)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
403 1.100000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
404
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
405 > <TG_uM> (6)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
406 N/A
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
407
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
408 > <RL_uM> (6)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
409 0.540000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
410
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
411 > <set> (6)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
412 2
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
413
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
414 > <Similarity> (6)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
415 0.46910755148741418
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
416
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
417 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
418 6-26
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
419 RDKit 3D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
420
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
421 14 15 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
422 -2.1830 0.3239 -0.0317 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
423 -2.1232 -1.0022 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
424 -0.9899 -1.6955 -0.0297 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
425 0.1626 -1.0181 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
426 0.2458 0.3822 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
427 -1.0219 1.0034 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
428 1.3250 -1.7744 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
429 2.5902 -1.1905 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
430 2.7077 0.1921 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
431 1.5508 0.9878 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
432 -1.1920 2.3702 -0.0625 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
433 -3.2927 -1.6961 -0.0496 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
434 1.7380 2.7208 0.0623 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
435 4.3092 0.8497 0.0185 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
436 1 2 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
437 1 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
438 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
439 2 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
440 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
441 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
442 4 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
443 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
444 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
445 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
446 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
447 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
448 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
449 9 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
450 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
451 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
452 > <Name> (7)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
453 6-26
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
454
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
455 > <Family> (7)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
456 G.2
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 > <PC_uM> (7)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
459 9.700000
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 > <TG_uM> (7)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
462 N/A
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
463
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
464 > <RL_uM> (7)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
465 3.500000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
466
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
467 > <set> (7)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
468 2
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
469
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
470 > <Similarity> (7)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
471 0.47272727272727272
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
472
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
473 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
474 10-17a
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
475 RDKit 3D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
476
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
477 15 16 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
478 -3.0169 0.3220 -0.0484 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
479 -2.9565 -1.0092 -0.0442 C 0 0 0 0 0 0 0 0 0 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 -1.8258 -1.7152 -0.0206 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
481 -0.6698 -1.0409 -0.0104 C 0 0 0 0 0 0 0 0 0 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 -0.6109 0.3561 -0.0125 C 0 0 0 0 0 0 0 0 0 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 -1.8560 0.9948 -0.0123 C 0 0 0 0 0 0 0 0 0 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 0.5244 -1.7524 -0.0021 C 0 0 0 0 0 0 0 0 0 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 1.7712 -1.1137 -0.0018 C 0 0 0 0 0 0 0 0 0 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 1.8400 0.2790 -0.0123 C 0 0 0 0 0 0 0 0 0 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 0.6493 1.0118 -0.0183 C 0 0 0 0 0 0 0 0 0 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 -1.9751 2.3734 -0.0431 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
489 -4.1296 -1.6980 -0.0664 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
490 3.1330 1.0126 -0.0180 C 0 0 0 0 0 0 0 0 0 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 3.2599 2.2258 -0.0244 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
492 4.1928 0.1828 -0.0156 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
493 1 2 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
494 1 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
495 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
496 2 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
497 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
498 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
499 4 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
500 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
501 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
502 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
503 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
504 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
505 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
506 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
507 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
508 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
509 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
510 > <Name> (8)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
511 10-17a
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
512
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
513 > <Family> (8)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
514 G.2
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
515
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
516 > <PC_uM> (8)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
517 >32
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
518
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
519 > <TG_uM> (8)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
520 >32
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
521
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
522 > <RL_uM> (8)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
523 >32
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
524
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
525 > <set> (8)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
526 2
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 > <Similarity> (8)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
529 0.46100116414435388
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 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
532 41-4i
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
533 RDKit 3D
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 27 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
536 -3.6176 -3.5052 0.8896 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
537 -3.2315 -4.4745 1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
538 -1.9764 -4.7649 2.0698 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
539 -1.0899 -3.9684 1.4637 C 0 0 0 0 0 0 0 0 0 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 -1.3486 -2.9353 0.5777 C 0 0 0 0 0 0 0 0 0 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 -2.6984 -2.7151 0.2905 C 0 0 0 0 0 0 0 0 0 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 0.2512 -4.0939 1.6570 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 0.8543 -3.1456 0.8972 C 0 0 0 0 0 0 0 0 0 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 -0.0749 -2.3886 0.2092 C 0 0 0 0 0 0 0 0 0 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 0.1796 -1.2538 -0.7330 C 0 0 0 0 0 0 0 0 0 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 -3.1664 -1.7516 -0.5655 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
547 -4.2173 -5.2294 2.2957 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
548 1.5623 -0.7925 -0.8817 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
549 2.8675 2.2062 1.8024 C 0 0 0 0 0 0 0 0 0 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 1.9524 2.4915 0.7993 C 0 0 0 0 0 0 0 0 0 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 1.5173 1.5831 -0.1532 C 0 0 0 0 0 0 0 0 0 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 2.0226 0.2461 -0.0766 C 0 0 0 0 0 0 0 0 0 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 2.9650 -0.0484 0.9277 C 0 0 0 0 0 0 0 0 0 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 3.3855 0.9184 1.8539 C 0 0 0 0 0 0 0 0 0 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 1.3023 3.7854 0.5492 C 0 0 0 0 0 0 0 0 0 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 0.4845 3.5654 -0.6473 C 0 0 0 0 0 0 0 0 0 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 0.6525 2.2511 -1.0447 C 0 0 0 0 0 0 0 0 0 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 -0.3082 4.4899 -1.3139 C 0 0 0 0 0 0 0 0 0 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 -0.9706 4.0669 -2.4646 C 0 0 0 0 0 0 0 0 0 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 -0.8192 2.7514 -2.9236 C 0 0 0 0 0 0 0 0 0 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 -0.0102 1.8434 -2.2286 C 0 0 0 0 0 0 0 0 0 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 1.4212 4.8123 1.1872 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
563 1 2 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
564 1 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
565 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
566 2 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
567 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
568 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
569 4 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
570 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
571 5 9 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
572 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
573 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
574 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
575 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
576 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
577 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
578 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
579 14 19 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
580 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
581 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
582 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
583 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
584 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
585 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
586 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
587 20 27 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
588 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
589 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
590 22 26 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
591 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
592 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
593 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
594 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
595 > <Name> (9)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
596 41-4i
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
597
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
598 > <Family> (9)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
599 N.2
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
600
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
601 > <PC_uM> (9)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
602 19.300000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
603
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
604 > <TG_uM> (9)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
605 >38
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
606
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
607 > <RL_uM> (9)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
608 >38
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
609
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
610 > <set> (9)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
611 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
612
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
613 > <Similarity> (9)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
614 0.45196647324306899
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 29-3a
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
618 RDKit 3D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
619
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
620 23 24 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
621 -1.6801 -2.6551 4.5300 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 -2.1250 -3.7607 3.9272 C 0 0 0 0 0 0 0 0 0 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 -1.5028 -4.3667 2.9160 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
624 -0.3515 -3.8042 2.4961 C 0 0 0 0 0 0 0 0 0 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 0.1964 -2.6626 3.0479 C 0 0 0 0 0 0 0 0 0 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 -0.5300 -2.1129 4.0900 C 0 0 0 0 0 0 0 0 0 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 1.4888 -2.0980 2.5184 C 0 0 0 0 0 0 0 0 0 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 1.3838 -0.8195 1.6997 C 0 0 0 0 0 0 0 0 0 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 0.2678 -0.5808 0.8728 C 0 0 0 0 0 0 0 0 0 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 0.1638 0.5780 0.0988 C 0 0 0 0 0 0 0 0 0 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 1.2000 1.5041 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
632 2.3319 1.2717 0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
633 2.4375 0.1160 1.6966 C 0 0 0 0 0 0 0 0 0 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 -0.1063 -0.9685 4.7538 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
635 -3.2887 -4.3071 4.3728 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
636 -0.9855 0.6769 -0.6351 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
637 -1.1924 1.8957 -1.3583 C 0 0 0 0 0 0 0 0 0 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 -2.5620 1.8110 -2.0274 C 0 0 0 0 0 0 0 0 0 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 -2.8882 3.0757 -2.8201 C 0 0 0 0 0 0 0 0 0 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 -4.2573 2.9694 -3.4926 C 0 0 0 0 0 0 0 0 0 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 -4.5885 4.2187 -4.2934 C 0 0 0 0 0 0 0 0 0 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 3.5227 -0.1927 2.4745 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
643 4.5894 0.7532 2.5214 C 0 0 0 0 0 0 0 0 0 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 1 2 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
645 1 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
646 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
647 2 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
648 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
649 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
650 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
651 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
652 6 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
653 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
654 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
655 8 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
656 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
657 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
658 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
659 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
660 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
661 13 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
662 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
663 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
664 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
665 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
666 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
667 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
668 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
669 > <Name> (10)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
670 29-3a
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
671
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
672 > <Family> (10)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
673 Q
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
674
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
675 > <PC_uM> (10)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
676 19.000000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
677
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
678 > <TG_uM> (10)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
679 6.500000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
680
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
681 > <RL_uM> (10)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
682 44.000000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
683
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
684 > <set> (10)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
685 2
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
686
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
687 > <Similarity> (10)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
688 0.48203939745075319
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
689
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
690 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
691 29-3b
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
692 RDKit 3D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
693
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
694 24 25 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
695 -1.0958 -2.7221 5.1230 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
696 -1.5715 -3.8127 4.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
697 -0.9696 -4.4318 3.5007 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
698 0.1893 -3.8924 3.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
699 0.7646 -2.7628 3.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
700 0.0637 -2.2053 4.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
701 2.0535 -2.2118 3.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
702 1.9390 -0.9171 2.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
703 0.8405 -0.6982 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
704 0.7209 0.4728 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
705 1.7255 1.4305 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
706 2.8385 1.2204 1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
707 2.9601 0.0521 2.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
708 0.5230 -1.0762 5.3432 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
709 -2.7495 -4.3295 4.9611 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
710 -0.4102 0.5508 -0.0925 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
711 -0.6505 1.7876 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
712 -2.0186 1.6893 -1.4426 C 0 0 0 0 0 0 0 0 0 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 -2.3747 2.9738 -2.1875 C 0 0 0 0 0 0 0 0 0 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 -3.7474 2.8672 -2.8536 C 0 0 0 0 0 0 0 0 0 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 -4.1060 4.1572 -3.5905 C 0 0 0 0 0 0 0 0 0 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 4.0278 -0.2323 3.1373 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
717 5.1217 0.6835 3.1287 C 0 0 0 0 0 0 0 0 0 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 -5.4630 4.0544 -4.2679 C 0 0 0 0 0 0 0 0 0 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 1 2 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
720 1 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
721 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
722 2 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
723 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
724 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
725 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
726 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
727 6 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
728 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
729 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
730 8 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
731 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
732 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
733 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
734 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
735 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
736 13 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
737 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
738 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
739 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
740 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
741 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
742 21 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
743 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
744 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
745 > <Name> (11)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
746 29-3b
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
747
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
748 > <Family> (11)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
749 Q
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
750
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
751 > <PC_uM> (11)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
752 14.000000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
753
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
754 > <TG_uM> (11)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
755 9.200000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
756
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
757 > <RL_uM> (11)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
758 29.000000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
759
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
760 > <set> (11)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
761 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
762
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
763 > <Similarity> (11)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
764 0.48036951501154734
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
765
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
766 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
767 29-3c
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
768 RDKit 3D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
769
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
770 25 26 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
771 -0.6148 -3.3307 5.1653 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
772 -1.1454 -4.3998 4.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
773 -0.6186 -5.0008 3.4992 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
774 0.5239 -4.4731 3.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
775 1.1558 -3.3711 3.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
776 0.5257 -2.8231 4.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
777 2.4341 -2.8453 2.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
778 2.3248 -1.5127 2.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
779 1.2330 -1.2624 1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
780 1.1116 -0.0590 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
781 2.1055 0.9037 0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
782 3.2141 0.6618 1.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
783 3.3371 -0.5393 2.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
784 1.0439 -1.7178 5.3249 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
785 -2.2961 -4.9149 5.0772 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
786 -0.0089 0.0374 -0.0934 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
787 -0.2795 1.3067 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
788 -1.6302 1.1929 -1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
789 -2.0565 2.5082 -2.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
790 -3.4076 2.3575 -2.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
791 -3.8664 3.6723 -3.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
792 4.3973 -0.8523 3.1468 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
793 5.4955 0.0578 3.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
794 -5.2163 3.5052 -4.0726 C 0 0 0 0 0 0 0 0 0 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 -5.6913 4.8111 -4.6892 C 0 0 0 0 0 0 0 0 0 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 2 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
797 1 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
798 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
799 2 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
800 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
801 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
802 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
803 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
804 6 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
805 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
806 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
807 8 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
808 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
809 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
810 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
811 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
812 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
813 13 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
814 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
815 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
816 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
817 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
818 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
819 21 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
820 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
821 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
822 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
823 > <Name> (12)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
824 29-3c
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
825
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
826 > <Family> (12)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
827 Q
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
828
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
829 > <PC_uM> (12)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
830 5.600000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
831
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
832 > <TG_uM> (12)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
833 5.000000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
834
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
835 > <RL_uM> (12)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
836 11.000000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
837
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
838 > <set> (12)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
839 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
840
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
841 > <Similarity> (12)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
842 0.48152424942263278
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
843
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
844 $$$$
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
846 RDKit 3D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
847
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
848 26 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
849 0.0265 -3.4332 5.8161 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
850 -0.5807 -4.4499 5.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
851 -0.1308 -5.0298 4.0877 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
853 1.7150 -3.4793 4.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
854 1.1638 -2.9552 5.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
855 2.9821 -2.9778 3.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
856 2.8724 -1.6327 2.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
857 1.7985 -1.3849 1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
858 1.6651 -0.1647 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
859 2.6333 0.8166 1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
860 3.7242 0.5786 2.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
861 3.8588 -0.6404 2.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
862 1.7646 -1.9061 5.9624 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
863 -1.7334 -4.9297 5.7422 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
864 0.5607 -0.0655 0.4293 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
865 0.2667 1.2254 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
866 -1.0761 1.1229 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
867 -1.5212 2.4596 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
868 -2.8626 2.3165 -2.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
869 -3.3444 3.6446 -2.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
870 4.9069 -0.9514 3.7558 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
871 5.9922 -0.0279 3.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
872 -4.6727 3.4632 -3.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
873 -5.1894 4.7810 -4.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
874 -6.4931 4.5790 -4.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
875 1 2 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
876 1 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
877 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
878 2 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
879 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
880 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
881 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
882 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
883 6 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
884 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
885 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
886 8 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
887 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
888 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
889 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
890 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
891 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
892 13 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
893 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
894 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
895 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
896 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
897 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
898 21 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
899 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
900 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
901 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
902 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
903 > <Name> (13)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
904 29-3d
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
905
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
906 > <Family> (13)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
907 Q
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
908
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
909 > <PC_uM> (13)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
910 44.000000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
911
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
912 > <TG_uM> (13)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
913 15.000000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
914
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
915 > <RL_uM> (13)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
916 30.000000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
917
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
918 > <set> (13)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
919 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
920
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
921 > <Similarity> (13)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
922 0.48152424942263278
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
923
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
924 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
925 29-3e
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
926 RDKit 3D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
927
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
928 27 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
929 0.4284 -3.9815 5.7845 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
930 -0.2048 -4.9799 5.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
931 0.2344 -5.5736 4.0533 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
932 1.3874 -5.1026 3.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
933 2.1133 -4.0650 4.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
934 1.5769 -3.5292 5.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
935 3.3817 -3.5818 3.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
936 3.2796 -2.2271 2.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
937 2.2073 -1.9675 1.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
938 2.0667 -0.7331 1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
939 3.0250 0.2511 1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
940 4.1169 0.0009 2.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
941 4.2585 -1.2320 2.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
942 2.2031 -2.4967 5.9331 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
943 -1.3774 -5.4217 5.6936 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
944 0.9643 -0.6241 0.4375 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
945 0.6497 0.6803 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
946 -0.6813 0.5726 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
947 -1.1436 1.9170 -1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
948 -2.4682 1.7628 -2.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
949 -2.9764 3.0987 -2.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
950 5.3029 -1.5521 3.7628 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
951 6.3797 -0.6192 3.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
952 -4.3113 2.9202 -3.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
953 -4.8576 4.2535 -3.8868 C 0 0 0 0 0 0 0 0 0 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 -6.1921 4.0640 -4.6081 C 0 0 0 0 0 0 0 0 0 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 -6.7471 5.3878 -5.1069 C 0 0 0 0 0 0 0 0 0 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 2 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
957 1 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
958 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
959 2 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
960 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
961 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
962 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
963 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
964 6 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
965 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
966 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
967 8 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
968 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
969 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
970 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
971 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
972 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
973 13 22 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
974 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
975 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
976 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
977 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
978 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
979 21 24 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
980 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
981 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
982 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
983 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
984 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
985 > <Name> (14)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
986 29-3e
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
987
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
988 > <Family> (14)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
989 Q
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
990
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
991 > <PC_uM> (14)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
992 51.000000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
993
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
994 > <TG_uM> (14)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
995 32.000000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
996
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
997 > <RL_uM> (14)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
998 86.000000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
999
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1000 > <set> (14)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1001 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1002
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1003 > <Similarity> (14)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1004 0.48152424942263278
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1005
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1006 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1007 29-3g
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1008 RDKit 3D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1009
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1010 25 26 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
1011 -1.5661 -3.1799 4.4843 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
1012 -1.9681 -4.3009 3.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1013 -1.3053 -4.8982 2.8889 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
1014 -0.1594 -4.3093 2.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1015 0.3461 -3.1500 3.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1016 -0.4192 -2.6118 4.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1017 1.6414 -2.5608 2.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1018 1.5447 -1.2901 1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1019 0.4385 -1.0554 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1020 0.3510 0.0946 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1021 1.3950 1.0123 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1022 2.5157 0.7847 0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1023 2.6029 -0.3585 1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1024 -0.0377 -1.4523 4.7316 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
1025 -3.1273 -4.8756 4.3019 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
1026 -0.7923 0.1954 -0.6517 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
1027 -0.9990 1.4225 -1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1028 -2.3848 1.3623 -1.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1029 -2.7103 2.6433 -2.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1030 -4.1067 2.5848 -3.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1031 3.6737 -0.6573 2.5223 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
1032 4.7683 0.2571 2.5233 C 0 0 0 0 0 0 0 0 0 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 -4.4399 3.8566 -4.1011 C 0 0 0 0 0 0 0 0 0 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 -5.2223 4.7168 -3.7212 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
1035 -3.7737 3.9714 -5.2687 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
1036 1 2 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1037 1 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1038 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
1039 2 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1040 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
1041 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
1042 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
1043 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
1044 6 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1045 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
1046 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
1047 8 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1048 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
1049 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
1050 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
1051 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
1052 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
1053 13 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1054 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
1055 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
1056 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
1057 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
1058 20 23 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1059 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
1060 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
1061 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
1062 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1063 > <Name> (15)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1064 29-3g
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1065
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1066 > <Family> (15)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1067 Q
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1068
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1069 > <PC_uM> (15)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1070 0.049000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1071
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1072 > <TG_uM> (15)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1073 0.110000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1074
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1075 > <RL_uM> (15)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1076 3.900000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1077
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1078 > <set> (15)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1079 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1080
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1081 > <Similarity> (15)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1082 0.49537037037037035
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1083
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1084 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1085 29-3f
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1086 RDKit 3D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1087
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1088 24 25 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
1089 -1.9399 -1.7265 4.6344 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
1090 -2.6653 -2.1994 3.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1091 -2.2145 -2.3228 2.3692 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
1092 -0.9456 -1.9254 2.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1093 -0.1122 -1.4122 3.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1094 -0.6785 -1.3279 4.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1095 1.2810 -0.9586 2.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1096 1.3443 0.4596 2.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1097 1.1524 0.6680 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1098 1.1773 1.9521 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1099 1.3698 3.0421 1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1100 1.5684 2.8541 2.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1101 1.5722 1.5675 3.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1102 0.0502 -0.8875 5.4796 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
1103 -3.9457 -2.5833 3.8698 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
1104 1.0211 2.2634 -1.0050 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
1105 1.0264 1.1668 -1.9268 C 0 0 0 0 0 0 0 0 0 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 1.0724 1.7392 -3.3383 C 0 0 0 0 0 0 0 0 0 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 1.0859 0.6346 -4.3846 C 0 0 0 0 0 0 0 0 0 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 1.7648 1.2982 4.4097 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
1109 2.3761 2.3227 5.1951 C 0 0 0 0 0 0 0 0 0 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 1.2133 1.2104 -5.7664 C 0 0 0 0 0 0 0 0 0 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 2.2356 1.2438 -6.4361 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
1112 0.0513 1.7208 -6.2222 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
1113 1 2 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1114 1 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1115 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
1116 2 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1117 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
1118 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
1119 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
1120 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
1121 6 14 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1122 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
1123 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
1124 8 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1125 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
1126 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
1127 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
1128 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
1129 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
1130 13 20 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1131 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
1132 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
1133 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
1134 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
1135 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
1136 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
1137 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
1138 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1139 > <Name> (16)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1140 29-3f
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1141
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1142 > <Family> (16)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1143 Q
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1144
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1145 > <PC_uM> (16)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1146 0.250000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1147
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1148 > <TG_uM> (16)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1149 0.180000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1150
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1151 > <RL_uM> (16)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1152 2.600000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1153
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1154 > <set> (16)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1155 1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1156
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1157 > <Similarity> (16)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1158 0.49017341040462425
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1159
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1160 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1161 50-19
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1162 RDKit 3D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1163
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1164 15 17 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
1165 -2.0910 1.1799 -0.1403 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
1166 -2.0533 -0.1550 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1167 -0.9396 -0.8804 -0.0802 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
1168 0.2230 -0.2005 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1169 0.2884 1.1962 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1170 -0.9301 1.8432 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1171 1.3915 -1.0049 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1172 2.6088 -0.3515 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1173 2.7967 1.1129 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1174 1.6026 1.9077 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1175 -1.0290 3.2188 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
1176 -3.2356 -0.8218 -0.2548 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
1177 1.5993 -2.4227 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1178 2.9321 -2.7704 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1179 3.9469 -1.4048 0.0327 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
1180 1 2 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1181 1 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1182 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
1183 2 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1184 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
1185 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
1186 4 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1187 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
1188 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
1189 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
1190 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
1191 7 13 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1192 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
1193 8 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1194 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
1195 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
1196 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
1197 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1198 > <Name> (17)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1199 50-19
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1200
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1201 > <Family> (17)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1202 misc
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1203
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1204 > <PC_uM> (17)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1205 >352
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1206
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1207 > <TG_uM> (17)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1208 101.000000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1209
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1210 > <RL_uM> (17)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1211 30.000000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1212
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1213 > <set> (17)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1214 1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1215
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1216 > <Similarity> (17)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1217 0.45128939828080228
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1218
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1219 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1220 50-20
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1221 RDKit 3D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1222
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1223 15 17 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
1224 -2.8293 0.9659 -0.3168 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
1225 -2.7335 -0.3347 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1226 -1.6474 -1.0870 -0.4359 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
1227 -0.5817 -0.4622 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1228 -0.6086 0.8614 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1229 -1.7659 1.5579 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1230 -1.8704 2.9027 0.5227 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
1231 -3.8216 -0.9320 -1.1881 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
1232 0.6686 -0.9605 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1233 1.4630 0.0378 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1234 0.6939 1.3267 1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1235 1.1954 -2.2587 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1236 2.5118 -2.5107 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1237 3.2948 -1.4851 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1238 2.7730 -0.1995 1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1239 1 2 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1240 1 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1241 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
1242 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
1243 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
1244 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
1245 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
1246 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
1247 5 11 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1248 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
1249 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
1250 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
1251 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
1252 10 15 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1253 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
1254 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
1255 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
1256 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1257 > <Name> (18)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1258 50-20
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1259
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1260 > <Family> (18)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1261 misc
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1262
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1263 > <PC_uM> (18)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1264 >205
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1265
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1266 > <TG_uM> (18)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1267 20.000000
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 > <RL_uM> (18)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1270 29.000000
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 > <set> (18)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1273 1
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1274
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1275 > <Similarity> (18)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1276 0.56619483763530387
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1277
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1278 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1279 51-6
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1280 RDKit 3D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1281
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1282 20 23 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
1283 -3.8367 1.1699 -0.6864 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
1284 -3.6639 -0.1482 -0.7530 C 0 0 0 0 0 0 0 0 0 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 -2.4858 -0.7614 -0.6794 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
1286 -1.4026 -0.0152 -0.5202 C 0 0 0 0 0 0 0 0 0 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 -1.4650 1.3674 -0.4401 C 0 0 0 0 0 0 0 0 0 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 -2.7402 1.9242 -0.5496 C 0 0 0 0 0 0 0 0 0 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 -0.2378 -0.6648 -0.4330 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
1290 0.9372 -0.0106 -0.2735 C 0 0 0 0 0 0 0 0 0 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 0.9437 1.3839 -0.1687 C 0 0 0 0 0 0 0 0 0 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 -0.2655 2.0759 -0.2460 C 0 0 0 0 0 0 0 0 0 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 -2.9635 3.2858 -0.4534 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
1294 -4.7722 -0.9231 -0.9062 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
1295 2.2143 2.1318 0.1509 C 0 0 0 0 0 0 0 0 0 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 2.1579 -0.7147 -0.1965 C 0 0 0 0 0 0 0 0 0 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 3.4082 -0.0477 -0.2108 C 0 0 0 0 0 0 0 0 0 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 3.4471 1.4468 -0.4280 C 0 0 0 0 0 0 0 0 0 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 2.1913 -2.1229 -0.1175 C 0 0 0 0 0 0 0 0 0 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 3.3944 -2.8318 -0.0338 C 0 0 0 0 0 0 0 0 0 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 4.6055 -2.1506 -0.0411 C 0 0 0 0 0 0 0 0 0 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 4.6154 -0.7629 -0.1394 C 0 0 0 0 0 0 0 0 0 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 1 2 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1304 1 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1305 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
1306 2 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1307 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
1308 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
1309 4 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1310 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
1311 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
1312 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
1313 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
1314 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
1315 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
1316 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
1317 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
1318 13 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1319 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
1320 14 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1321 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
1322 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
1323 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
1324 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
1325 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
1326 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1327 > <Name> (19)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1328 51-6
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1329
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1330 > <Family> (19)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1331 misc
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1332
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1333 > <PC_uM> (19)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1334 15.800000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1335
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1336 > <TG_uM> (19)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1337 0.180000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1338
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1339 > <RL_uM> (19)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1340 0.640000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1341
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1342 > <set> (19)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1343 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1344
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1345 > <Similarity> (19)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1346 0.45868945868945871
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1347
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1348 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1349 51-7
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1350 RDKit 3D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1351
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1352 22 25 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
1353 -3.8651 2.1238 -0.3994 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
1354 -3.6826 0.8192 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1355 -2.5006 0.2096 -0.5679 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
1356 -1.4218 0.9475 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1357 -1.4943 2.3156 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1358 -2.7778 2.8640 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1359 -0.2500 0.3045 -0.3482 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
1360 0.9230 0.9545 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1361 0.9218 2.3355 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1362 -0.2948 3.0188 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1363 -3.0061 4.2181 0.0109 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
1364 -4.7842 0.0555 -0.8257 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
1365 2.1957 3.0678 0.3989 C 0 0 0 0 0 0 0 0 0 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 2.1499 0.2579 -0.1772 C 0 0 0 0 0 0 0 0 0 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 3.3920 0.9349 -0.1708 C 0 0 0 0 0 0 0 0 0 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 3.4163 2.4421 -0.2665 C 0 0 0 0 0 0 0 0 0 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 2.1964 -1.1525 -0.2153 C 0 0 0 0 0 0 0 0 0 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 3.4023 -1.8661 -0.2234 C 0 0 0 0 0 0 0 0 0 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 4.6062 -1.1701 -0.2074 C 0 0 0 0 0 0 0 0 0 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 4.6020 0.2245 -0.1913 C 0 0 0 0 0 0 0 0 0 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 3.2621 -3.2270 -0.2497 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
1374 4.4639 -3.9964 -0.2592 C 0 0 0 0 0 0 0 0 0 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 1 2 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1376 1 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1377 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
1378 2 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1379 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
1380 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
1381 4 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1382 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
1383 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
1384 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
1385 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
1386 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
1387 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
1388 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
1389 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
1390 13 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1391 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
1392 14 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1393 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
1394 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
1395 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
1396 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
1397 18 21 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1398 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
1399 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
1400 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1401 > <Name> (20)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1402 51-7
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1403
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1404 > <Family> (20)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1405 misc
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1406
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1407 > <PC_uM> (20)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1408 38.400000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1409
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1410 > <TG_uM> (20)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1411 0.570000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1412
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1413 > <RL_uM> (20)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1414 3.200000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1415
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1416 > <set> (20)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1417 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1418
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1419 > <Similarity> (20)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1420 0.46771978021978022
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1421
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1422 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1423 51-9
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1424 RDKit 3D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1425
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1426 22 25 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
1427 -4.7057 1.1215 -1.1162 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
1428 -4.4955 -0.1924 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1429 -3.3107 -0.7737 -0.9857 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
1430 -2.2608 0.0025 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1431 -2.3634 1.3835 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1432 -3.6410 1.9056 -0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1433 -1.0890 -0.6148 -0.5815 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
1434 0.0558 0.0708 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1435 0.0189 1.4645 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1436 -1.1986 2.1245 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1437 -3.9045 3.2621 -0.8514 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
1438 -5.5701 -0.9978 -1.3728 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
1439 1.2433 2.2458 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1440 1.2864 -0.5998 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1441 2.5297 0.0902 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1442 2.5294 1.5883 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1443 1.3311 -2.0030 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1444 2.5327 -2.6915 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1445 3.7368 -1.9960 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1446 3.7491 -0.6069 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1447 4.8843 0.1614 0.0464 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
1448 6.1324 -0.5126 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1449 1 2 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1450 1 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1451 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
1452 2 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1453 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
1454 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
1455 4 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1456 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
1457 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
1458 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
1459 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
1460 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
1461 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
1462 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
1463 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
1464 13 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1465 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
1466 14 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1467 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
1468 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
1469 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
1470 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
1471 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
1472 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
1473 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
1474 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1475 > <Name> (21)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1476 51-9
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1477
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1478 > <Family> (21)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1479 misc
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1480
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1481 > <PC_uM> (21)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1482 8.600000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1483
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1484 > <TG_uM> (21)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1485 0.150000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1486
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1487 > <RL_uM> (21)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1488 0.600000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1489
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1490 > <set> (21)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1491 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1492
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1493 > <Similarity> (21)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1494 0.46390374331550804
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1495
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1496 $$$$
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1497 51-8
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1498 RDKit 3D
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1499
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1500 22 25 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
1501 -4.4276 1.4179 -0.7291 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
1502 -4.2512 0.1010 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1503 -3.0741 -0.5114 -0.7139 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
1504 -1.9938 0.2359 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1505 -2.0602 1.6174 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1506 -3.3394 2.1698 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1507 -0.8270 -0.4112 -0.4641 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
1508 0.3473 0.2456 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1509 0.3523 1.6400 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1510 -0.8595 2.3291 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1511 -3.5608 3.5342 -0.4800 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
1512 -5.3542 -0.6735 -0.9970 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
1513 1.6253 2.3908 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1514 1.5701 -0.4562 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1515 2.8170 0.2110 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1516 2.8536 1.7051 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1517 1.6102 -1.8631 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1518 2.8170 -2.5749 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1519 4.0308 -1.8972 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1520 4.0255 -0.5062 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1521 5.2722 -2.4665 -0.0597 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
1522 5.3214 -3.8885 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1523 1 2 2 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1524 1 6 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1525 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
1526 2 12 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1527 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
1528 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
1529 4 7 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1530 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
1531 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
1532 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
1533 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
1534 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
1535 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
1536 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
1537 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
1538 13 16 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1539 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
1540 14 17 1 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1541 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
1542 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
1543 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
1544 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
1545 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
1546 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
1547 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
1548 M END
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1549 > <Name> (22)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1550 51-8
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1551
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1552 > <Family> (22)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1553 misc
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1554
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1555 > <PC_uM> (22)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1556 6.700000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1557
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1558 > <TG_uM> (22)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1559 0.110000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1560
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1561 > <RL_uM> (22)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1562 0.240000
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1563
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1564 > <set> (22)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1565 0
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1566
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1567 > <Similarity> (22)
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1568 0.46159169550173013
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1569
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff changeset
1570 $$$$