Mercurial > repos > bgruening > featurestein
annotate test-data/Kinase_inhibs.sdf @ 0:0eb24d808e75 draft default tip
"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 | |
| children |
| rev | line source |
|---|---|
|
0
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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1 |
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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
|
2 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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3 |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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4 26 30 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
5 -8.6396 0.9568 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
6 -7.6023 1.5602 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
7 -7.6071 3.0602 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
8 -6.3104 3.8143 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
9 -5.0090 3.0685 0.0000 C 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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10 -5.0040 1.5682 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
11 -6.3008 0.8143 0.0000 C 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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12 -3.7006 0.8244 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
13 -3.7006 -0.6045 0.0000 N 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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14 -2.4915 -1.3190 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
15 -2.5059 -2.8197 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
16 -1.2156 -3.5847 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
17 -1.2329 -5.0846 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
18 -2.5404 -5.8196 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
19 -3.8308 -5.0547 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
20 -3.8135 -3.5548 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
21 -1.2274 -0.6045 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
22 0.0000 -1.3190 0.0000 O 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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23 1.2274 -0.6045 0.0000 C 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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24 2.4732 -1.3190 0.0000 N 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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25 3.7372 -0.6045 0.0000 C 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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26 3.7372 0.8244 0.0000 C 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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27 2.4732 1.5389 0.0000 C 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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28 1.2274 0.8244 0.0000 C 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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29 -1.2274 0.8244 0.0000 C 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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30 -2.4915 1.5389 0.0000 N 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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31 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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32 2 3 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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33 3 4 2 0 |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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34 4 5 1 0 |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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35 5 6 2 0 |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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36 6 7 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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37 2 7 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
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38 6 8 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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39 8 9 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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40 9 10 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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41 10 11 1 0 |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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42 11 12 1 0 |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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43 12 13 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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44 13 14 1 0 |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
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45 14 15 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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46 15 16 1 0 |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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47 11 16 1 0 |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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48 10 17 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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49 17 18 1 0 |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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50 18 19 1 0 |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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51 19 20 2 0 |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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52 20 21 1 0 |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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53 21 22 2 0 |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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54 22 23 1 0 |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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55 23 24 2 0 |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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56 19 24 1 0 |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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57 24 25 1 0 |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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58 17 25 2 0 |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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59 25 26 1 0 |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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60 8 26 2 0 |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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61 M END |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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62 > <mr_id> |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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changeset
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63 4358263 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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64 |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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65 > <SMI> |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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66 Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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67 |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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68 $$$$ |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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69 |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
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70 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
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71 |
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0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
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72 43 51 0 0 1 0 999 V2000 |
|
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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73 -4.7204 3.3431 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
74 -4.1471 2.2890 0.0000 O 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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75 -2.6500 2.2500 0.0000 C 0 0 2 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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changeset
|
76 -1.8100 3.5000 0.0000 C 0 0 1 0 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
77 -0.2400 3.5200 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
78 0.5000 2.1800 0.0000 C 0 0 1 0 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
79 -1.0600 2.1800 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
80 -1.8300 0.9300 0.0000 C 0 0 1 0 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
81 -3.0300 0.9300 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
82 -0.9800 -0.7800 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
83 -2.1300 -1.4600 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
84 -3.3200 -0.7600 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
85 -4.5500 -1.4800 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
86 -4.5800 -2.7700 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
87 -3.3400 -3.4700 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
88 -2.1300 -2.7900 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
89 0.2400 -2.7700 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
90 1.4300 -3.4700 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
91 1.7600 -4.9700 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
92 3.2600 -5.0800 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
93 3.8500 -3.6300 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
94 4.9971 -3.2777 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
95 2.6600 -2.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
96 2.6800 -1.4600 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
97 3.7900 0.5600 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
98 4.9600 1.2800 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
99 4.9600 2.6300 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
100 3.8100 3.2900 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
101 2.6400 2.5900 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
102 2.6400 1.2400 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
103 1.4900 0.5400 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
104 1.4500 -0.7600 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
105 0.2400 -1.4400 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
106 -2.5511 4.8030 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
107 -1.9442 5.8382 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
108 -4.0519 4.8135 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
109 -4.6588 3.7783 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
110 -4.7941 6.1180 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
111 -6.2940 6.1306 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
112 -7.0331 7.4359 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
113 -6.2722 8.7286 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
114 -4.7723 8.7160 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
115 -4.0332 7.4108 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
116 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
117 3 2 1 6 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
118 3 4 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
119 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
|
120 6 5 1 6 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
121 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
|
122 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
|
123 3 8 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
124 8 9 1 1 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
125 8 10 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
126 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
|
127 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
|
128 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
|
129 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
|
130 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
|
131 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
|
132 11 16 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
133 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
|
134 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
|
135 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
|
136 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
|
137 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
|
138 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
|
139 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
|
140 18 23 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
141 23 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
142 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
|
143 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
|
144 26 27 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
145 27 28 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
146 28 29 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
147 29 30 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
148 25 30 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
149 30 31 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
150 6 31 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
151 31 32 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
152 24 32 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
153 32 33 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
154 10 33 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
155 17 33 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
156 4 34 1 6 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
157 34 35 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
158 34 36 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
159 36 37 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
160 36 38 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
161 38 39 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
162 39 40 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
163 40 41 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
164 41 42 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
165 42 43 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
166 38 43 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
167 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
168 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
169 8573 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
170 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
171 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
172 CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35)N(C)C(=O)c9ccccc9 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
173 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
174 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
175 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
176 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
177 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
178 25 28 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
179 -6.2193 5.8633 0.0000 Cl 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
180 -5.1815 5.2608 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
181 -3.8807 6.0076 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
182 -2.5835 5.2544 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
183 -2.5870 3.7544 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
184 -1.2907 2.9981 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
185 -1.2964 1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
186 -2.6111 0.7486 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
187 -2.6111 -0.7486 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
188 -1.2964 -1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
189 -1.2907 -2.9981 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
190 -2.5870 -3.7544 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
191 -2.5835 -5.2544 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
192 -3.8807 -6.0076 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
193 -5.1815 -5.2608 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
194 -5.1852 -3.7608 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
195 -3.8880 -3.0076 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
196 0.0000 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
197 1.2964 -1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
198 2.5929 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
199 2.5929 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
200 1.2964 1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
201 0.0000 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
202 -3.8880 3.0076 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
203 -5.1852 3.7608 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
204 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
205 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
|
206 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
|
207 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
|
208 5 6 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
209 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
|
210 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
|
211 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
|
212 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
|
213 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
|
214 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
|
215 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
|
216 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
|
217 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
|
218 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
|
219 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
|
220 12 17 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
221 10 18 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
222 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
|
223 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
|
224 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
|
225 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
|
226 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
|
227 7 23 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
228 18 23 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
229 5 24 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
230 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
|
231 2 25 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
232 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
233 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
234 4027 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
235 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
236 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
237 Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
238 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
239 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
240 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
241 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
242 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
243 26 28 0 0 1 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
244 -1.2878 3.1508 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
245 -2.3292 3.7470 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
246 -3.6267 2.9927 0.0000 C 0 0 2 0 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
247 -4.9300 3.7369 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
248 -4.9364 4.9369 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
249 -3.6187 1.4919 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
250 -2.3155 0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
251 -2.3155 -0.7475 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
252 -1.0028 -1.5132 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
253 -0.9971 -3.0138 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
254 -2.2935 -3.7700 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
255 -2.2878 -5.2708 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
256 -3.5824 -6.0284 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
257 -3.5736 -7.5284 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
258 -2.2702 -8.2708 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
259 -0.9756 -7.5132 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
260 -0.9844 -6.0132 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
261 0.2917 -0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
262 1.7138 -1.2033 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
263 2.5889 0.0182 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
264 1.7138 1.2033 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
265 2.1812 2.6271 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
266 3.3556 2.8737 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
267 1.3808 3.5211 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
268 0.2917 0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
269 -1.0028 1.5132 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
270 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
271 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
|
272 3 4 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
273 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
|
274 3 6 1 1 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
275 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
|
276 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
|
277 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
|
278 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
|
279 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
|
280 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
|
281 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
|
282 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
|
283 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
|
284 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
|
285 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
|
286 12 17 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
287 9 18 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
288 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
|
289 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
|
290 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
|
291 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
|
292 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
|
293 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
|
294 21 25 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
295 18 25 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
296 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
|
297 7 26 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
298 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
299 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
300 600 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
301 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
302 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
303 CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
304 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
305 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
306 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
307 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
308 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
309 25 28 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
310 2.3383 -1.3500 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
311 1.2990 -0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
312 1.2990 0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
313 0.0000 1.5000 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
314 -1.2990 0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
315 -1.2990 -0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
316 0.0000 -1.5000 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
317 -2.5987 1.5004 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
318 -2.7390 2.9810 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
319 -4.2067 3.2905 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
320 -4.9546 1.9903 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
321 -3.9492 0.8772 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
322 -6.4469 1.8311 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
323 -7.4153 2.9701 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
324 -8.8906 2.6991 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
325 -9.3937 1.2860 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
326 -8.4213 0.1438 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
327 -6.9460 0.4147 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
328 -4.8193 4.6606 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
329 -4.0353 5.9336 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
330 -4.7489 7.2530 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
331 -6.2483 7.2947 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
332 -6.8192 8.3502 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
333 -7.0341 6.0170 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
334 -6.3205 4.6976 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
335 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
336 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
|
337 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
|
338 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
|
339 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
|
340 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
|
341 2 7 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
342 5 8 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
343 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
|
344 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
|
345 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
|
346 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
|
347 8 12 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
348 11 13 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
349 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
|
350 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
|
351 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
|
352 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
|
353 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
|
354 13 18 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
355 10 19 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
356 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
|
357 20 21 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
358 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
|
359 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
|
360 22 24 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
361 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
|
362 19 25 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
363 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
364 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
365 8393 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
366 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
367 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
368 Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
369 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
370 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
371 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
372 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
373 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
374 27 30 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
375 3.6375 -0.9049 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
376 2.5973 -1.5031 0.0000 S 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
377 2.5956 -2.7031 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
378 1.2990 -0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
379 1.2990 0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
380 0.0000 1.5000 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
381 -1.2990 0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
382 -1.2990 -0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
383 0.0000 -1.5000 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
384 -2.5987 1.5004 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
385 -2.7390 2.9810 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
386 -4.2067 3.2905 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
387 -4.9546 1.9903 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
388 -3.9492 0.8772 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
389 -6.4469 1.8311 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
390 -7.4153 2.9701 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
391 -8.8906 2.6991 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
392 -9.3937 1.2860 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
393 -8.4213 0.1438 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
394 -6.9460 0.4147 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
395 -4.8193 4.6606 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
396 -4.0353 5.9336 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
397 -4.7489 7.2530 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
398 -6.2483 7.2947 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
399 -6.8192 8.3502 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
400 -7.0341 6.0170 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
401 -6.3205 4.6976 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
402 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
403 2 3 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
404 2 4 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
405 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
|
406 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
|
407 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
|
408 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
|
409 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
|
410 4 9 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
411 7 10 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
412 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
|
413 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
|
414 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
|
415 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
|
416 10 14 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
417 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
|
418 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
|
419 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
|
420 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
|
421 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
|
422 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
|
423 15 20 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
424 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
|
425 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
|
426 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
|
427 23 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
428 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
|
429 24 26 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
430 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
|
431 21 27 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
432 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
433 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
434 3250 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
435 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
436 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
437 CS(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
438 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
439 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
440 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
441 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
442 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
443 29 33 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
444 -12.5295 0.6317 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
445 -11.9608 1.6884 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
446 -12.5918 2.7091 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
447 -10.4606 1.7327 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
448 -9.6699 0.4580 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
449 -8.1707 0.5054 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
450 -7.4652 1.8235 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
451 -8.2527 3.1022 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
452 -9.7520 3.0548 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
453 -5.9730 1.9836 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
454 -4.9669 0.8711 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
455 -3.6168 1.4950 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
456 -3.7580 2.9756 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
457 -5.2259 3.2843 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
458 -2.6389 3.9757 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
459 -1.1867 3.6217 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
460 -0.1511 4.7069 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
461 -0.5731 6.1463 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
462 -2.0307 6.5006 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
463 -3.0662 5.4154 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
464 -2.3155 0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
465 -2.3155 -0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
466 -1.0028 -1.5132 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
467 0.2917 -0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
468 1.7138 -1.2033 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
469 2.5889 0.0182 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
470 1.7138 1.2033 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
471 0.2917 0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
472 -1.0028 1.5132 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
473 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
474 2 3 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
475 2 4 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
476 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
|
477 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
|
478 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
|
479 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
|
480 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
|
481 4 9 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
482 7 10 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
483 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
|
484 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
|
485 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
|
486 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
|
487 10 14 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
488 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
|
489 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
|
490 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
|
491 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
|
492 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
|
493 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
|
494 15 20 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
495 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
|
496 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
|
497 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
|
498 23 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
499 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
|
500 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
|
501 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
|
502 27 28 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
503 24 28 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
504 28 29 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
505 21 29 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
506 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
507 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
508 4347423 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
509 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
510 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
511 NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccccn3)c4ccc5OCOc5c4 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
512 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
513 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
514 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
515 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
516 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
517 32 34 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
518 3.6331 -3.6060 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
519 2.5951 -3.0039 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
520 2.5973 -1.5031 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
521 3.6375 -0.9049 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
522 1.2990 -0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
523 1.2990 0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
524 0.0000 1.5000 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
525 -0.0031 3.0008 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
526 -1.3039 3.7494 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
527 -1.3092 5.2494 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
528 -2.6108 5.9949 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
529 -3.9073 5.2404 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
530 -5.2112 5.9836 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
531 -6.5072 5.2269 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
532 -6.5010 4.0269 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
533 -7.8111 5.9701 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
534 -9.1072 5.2134 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
535 -10.4114 5.9543 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
536 -11.7053 5.1953 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
537 -11.6949 3.6953 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
538 -12.7299 3.0882 0.0000 Cl 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
539 -10.3907 2.9543 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
540 -9.0969 3.7133 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
541 -10.3803 1.4536 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
542 -11.4150 0.8457 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
543 -9.3367 0.8611 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
544 -10.3714 0.2536 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
545 -3.9021 3.7404 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
546 -2.6005 2.9949 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
547 -1.2990 0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
548 -1.2990 -0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
549 0.0000 -1.5000 0.0000 N 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 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
551 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
|
552 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
|
553 3 5 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
554 5 6 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
555 6 7 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
556 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
|
557 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
|
558 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
|
559 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
|
560 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
|
561 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
|
562 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
|
563 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
|
564 14 16 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
565 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
|
566 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
|
567 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
|
568 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
|
569 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
|
570 20 22 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
571 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
|
572 17 23 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
573 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
|
574 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
|
575 24 26 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
576 24 27 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
577 12 28 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
578 28 29 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
579 9 29 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
580 7 30 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
581 30 31 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
582 31 32 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
583 5 32 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
584 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
585 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
586 4255941 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
587 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
588 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
589 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
590 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
591 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
592 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
593 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
594 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
595 35 42 0 0 1 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
596 -1.9455 5.8387 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
597 -2.5513 4.8029 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
598 -1.8100 3.5000 0.0000 C 0 0 2 0 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
599 -0.2400 3.5200 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
600 0.5000 2.1800 0.0000 C 0 0 1 0 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
601 -1.0600 2.1800 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
602 -1.8300 0.9300 0.0000 C 0 0 1 0 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
603 -3.0300 0.9300 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
604 -2.6500 2.2500 0.0000 C 0 0 2 0 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
605 -4.1471 2.2892 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
606 -4.7748 1.2665 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
607 -0.9800 -0.7800 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
608 -2.1300 -1.4600 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
609 -3.3200 -0.7600 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
610 -4.5500 -1.4800 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
611 -4.5800 -2.7700 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
612 -3.3400 -3.4700 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
613 -2.1300 -2.7900 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
614 0.2400 -2.7700 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
615 1.4300 -3.4700 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
616 1.7600 -4.9700 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
617 3.2600 -5.0800 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
618 3.8500 -3.6300 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
619 4.9971 -3.2777 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
620 2.6600 -2.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
621 2.6800 -1.4600 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
622 3.7900 0.5600 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
623 4.9600 1.2800 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
624 4.9600 2.6300 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
625 3.8100 3.2900 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
626 2.6400 2.5900 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
627 2.6400 1.2400 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
628 1.4900 0.5400 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
629 1.4500 -0.7600 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
630 0.2400 -1.4400 0.0000 C 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 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
632 3 2 1 6 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
633 3 4 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
634 5 4 1 6 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
635 5 6 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
636 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
|
637 7 8 1 1 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
638 7 9 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
639 3 9 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
640 9 10 1 6 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
641 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
|
642 7 12 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
643 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
|
644 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
|
645 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
|
646 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
|
647 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
|
648 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
|
649 13 18 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
650 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
|
651 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
|
652 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
|
653 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
|
654 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
|
655 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
|
656 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
|
657 20 25 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
658 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
|
659 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
|
660 27 28 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
661 28 29 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
662 29 30 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
663 30 31 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
664 31 32 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
665 27 32 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
666 32 33 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
667 5 33 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
668 33 34 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
669 26 34 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
670 34 35 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
671 12 35 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
672 19 35 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
673 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
674 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
675 66 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
676 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
677 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
678 CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
679 |
|
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 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
682 SciTegic01171120562D |
|
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 32 35 0 0 1 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
685 7.1381 -2.1568 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
686 6.0456 -2.6531 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
687 4.7409 -1.9129 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
688 3.6552 -2.9294 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
689 2.1855 -2.6254 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
690 1.7138 -1.2033 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
691 2.5889 0.0182 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
692 3.7889 0.0269 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
693 1.7138 1.2033 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
694 0.2917 0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
695 -1.0028 1.5132 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
696 -2.3155 0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
697 -2.3155 -0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
698 -3.3560 -1.3452 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
699 -1.0028 -1.5132 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
700 0.2917 -0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
701 4.2542 -4.2907 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
702 3.6559 -5.3308 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
703 5.7448 -4.1226 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
704 6.7580 -5.2264 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
705 6.3978 -6.3710 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
706 8.2231 -4.9012 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
707 9.2380 -6.0068 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
708 10.7032 -5.6816 0.0000 C 0 0 2 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 11.0634 -4.5369 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
710 11.7181 -6.7872 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
711 13.1833 -6.4620 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
712 14.1993 -7.5656 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
713 15.6630 -7.2376 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
714 16.1108 -5.8060 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
715 15.0949 -4.7024 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
716 13.6312 -5.0304 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
717 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
718 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
|
719 3 4 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
720 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
|
721 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
|
722 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
|
723 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
|
724 7 9 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
725 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
|
726 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
|
727 11 12 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
728 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
|
729 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
|
730 13 15 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
731 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
|
732 6 16 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
733 10 16 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
734 4 17 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
735 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
|
736 17 19 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
737 2 19 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
738 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
|
739 20 21 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
740 20 22 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
741 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
|
742 23 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
743 24 25 1 6 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
744 24 26 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
745 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
|
746 27 28 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
747 28 29 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
748 29 30 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
749 30 31 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
750 31 32 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
751 27 32 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
752 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
753 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
754 4362206 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
755 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
756 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
757 Cc1[nH]c(/C=C/2\C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
758 |
|
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 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
761 SciTegic01171120562D |
|
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 33 37 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
764 2.3383 -1.3500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
765 1.2990 -0.7500 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
766 1.2990 0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
767 0.0000 1.5000 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
768 -1.2990 0.7500 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
769 -1.2990 -0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
770 0.0000 -1.5000 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
771 -2.5987 1.5004 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
772 -2.6012 3.0004 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
773 -3.9015 3.7484 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
774 -3.9069 5.2492 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
775 -5.2089 5.9957 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
776 -5.3543 7.4758 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
777 -6.8231 7.7802 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
778 -7.3167 8.8740 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
779 -7.5665 6.4774 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
780 -6.5572 5.3678 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
781 -5.1993 2.9963 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
782 -5.1969 1.4963 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
783 -6.4939 0.7411 0.0000 S 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
784 -6.4894 -0.7597 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
785 -7.7846 -1.5163 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
786 -7.7770 -3.0163 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
787 -6.4742 -3.7597 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
788 -6.4636 -5.2605 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
789 -5.1590 -6.0025 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
790 -4.1238 -5.3955 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
791 -5.1483 -7.5033 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
792 -4.3923 -8.7072 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
793 -5.8923 -8.7147 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
794 -5.1790 -3.0032 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
795 -5.1866 -1.5032 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
796 -3.8967 0.7484 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
797 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
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 3 4 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
800 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
|
801 5 6 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
802 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
|
803 2 7 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
804 5 8 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
805 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
|
806 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
|
807 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
|
808 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
|
809 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
|
810 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
|
811 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
|
812 14 16 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
813 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
|
814 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
|
815 10 18 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
816 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
|
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 22 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 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
821 23 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
822 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
|
823 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
|
824 26 27 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
825 26 28 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
826 28 29 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
827 29 30 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
828 28 30 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
829 24 31 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
830 31 32 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
831 21 32 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
832 19 33 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
833 8 33 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
834 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
835 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
836 4270681 |
|
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 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
839 CN1CCN(CC1)c2cc(Nc3cc(C)n[nH]3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
840 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
841 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
842 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
843 SciTegic01171120562D |
|
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
|
845 28 31 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
846 -3.8915 7.2028 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
847 -3.8958 6.0028 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
848 -2.5995 5.2481 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
849 -2.6050 3.7481 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
850 -3.9067 3.0027 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
851 -3.9091 1.5019 0.0000 S 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
852 -2.6111 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
853 -2.6111 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
854 -1.2964 -1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
855 0.0000 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
856 1.2964 -1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
857 1.2964 -2.9980 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
858 2.5942 -3.7503 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
859 3.6345 -3.1520 0.0000 Cl 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
860 2.5918 -5.2503 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
861 1.2915 -5.9981 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
862 -0.0063 -5.2460 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
863 -0.0038 -3.7460 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
864 -1.0421 -3.1443 0.0000 Cl 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
865 2.5929 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
866 3.6321 -1.3486 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
867 2.5929 0.7486 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
868 1.2964 1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
869 0.0000 0.7486 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
870 -1.2964 1.4973 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
871 -5.2030 3.7575 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
872 -6.2444 3.1613 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
873 -5.1976 5.2575 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
874 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
875 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
|
876 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
|
877 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
|
878 5 6 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
879 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
|
880 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
|
881 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
|
882 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
|
883 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
|
884 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
|
885 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
|
886 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
|
887 13 15 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
888 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
|
889 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
|
890 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
|
891 12 18 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
892 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
|
893 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
|
894 20 21 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
895 20 22 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
896 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
|
897 23 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
898 10 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
899 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
|
900 7 25 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
901 5 26 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
902 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
|
903 26 28 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
904 2 28 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
905 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
906 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
907 13932 |
|
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 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
910 Fc1ccc(Sc2ccc3c(c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
911 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
912 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
913 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
914 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
915 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
916 30 33 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
917 -3.9072 2.7019 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
918 -3.9091 1.5019 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
919 -2.6111 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
920 -1.2964 1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
921 0.0000 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
922 1.2964 1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
923 1.2995 2.9981 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
924 2.6003 3.7467 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
925 3.8969 2.9922 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
926 5.1985 3.7378 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
927 5.2037 5.2377 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
928 6.2450 5.8341 0.0000 Br 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
929 3.9072 5.9922 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
930 2.6056 5.2467 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
931 1.5685 5.8503 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
932 2.5929 0.7486 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
933 2.5929 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
934 1.2964 -1.4973 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
935 0.0000 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
936 -1.2964 -1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
937 -2.6111 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
938 -3.9091 -1.5019 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
939 -3.9067 -3.0027 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
940 -5.2049 -3.7560 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
941 -5.2047 -5.2560 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
942 -6.5036 -6.0062 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
943 -7.8028 -5.2564 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
944 -8.8419 -5.8566 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
945 -7.8030 -3.7564 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
946 -6.5041 -3.0062 0.0000 C 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 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
948 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
|
949 3 4 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
950 4 5 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
951 5 6 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
952 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
|
953 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
|
954 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
|
955 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
|
956 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
|
957 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
|
958 11 13 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
959 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
|
960 8 14 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
961 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
|
962 6 16 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
963 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
|
964 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
|
965 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
|
966 5 19 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
967 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
|
968 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
|
969 3 21 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
970 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
|
971 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
|
972 23 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
973 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
|
974 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
|
975 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
|
976 27 28 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
977 27 29 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
978 29 30 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
979 24 30 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
980 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
981 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
982 13669 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
983 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
984 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
985 COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
986 |
|
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 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
989 SciTegic01171120562D |
|
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 28 31 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
992 -7.2684 9.8756 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
993 -6.2336 10.4833 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
994 -6.2447 11.9832 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
995 -4.9512 12.7428 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
996 -3.6467 12.0024 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
997 -2.6119 12.6100 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
998 -3.6355 10.5024 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
999 -2.3318 9.7589 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1000 -2.3229 8.2581 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1001 -3.3587 7.6522 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1002 -1.0191 7.5146 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1003 -1.0102 6.0138 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1004 0.2918 5.2689 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1005 0.2976 3.7689 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1006 -0.9982 3.0140 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1007 -2.3004 3.7588 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1008 -2.3063 5.2587 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1009 -1.0028 1.5132 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1010 -2.3155 0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1011 -2.3155 -0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1012 -1.0028 -1.5132 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1013 0.2917 -0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1014 1.7138 -1.2033 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1015 2.5889 0.0182 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1016 1.7138 1.2033 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1017 2.0825 2.3453 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1018 0.2917 0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1019 -4.9291 9.7428 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1020 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1021 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
|
1022 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
|
1023 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
|
1024 5 6 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1025 5 7 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1026 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
|
1027 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
|
1028 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
|
1029 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
|
1030 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
|
1031 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
|
1032 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
|
1033 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
|
1034 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
|
1035 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
|
1036 12 17 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1037 15 18 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1038 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
|
1039 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
|
1040 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
|
1041 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
|
1042 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
|
1043 23 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1044 24 25 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1045 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
|
1046 25 27 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1047 18 27 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1048 22 27 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1049 7 28 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1050 2 28 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1051 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1052 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1053 4343227 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1054 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1055 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1056 Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)c3cccc4[nH]nc(N)c34)c1 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1057 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1058 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1059 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1060 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1061 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1062 28 31 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1063 0.9024 -2.0874 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1064 1.7138 -1.2033 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1065 2.8923 -1.4292 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1066 2.5889 0.0182 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1067 1.7138 1.2033 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1068 0.2917 0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1069 -1.0028 1.5132 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1070 -2.3155 0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1071 -3.6217 1.4865 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1072 -4.9153 0.7255 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1073 -4.9050 -0.4745 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1074 -6.2216 1.4644 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1075 -6.2319 2.9644 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1076 -7.5360 3.7055 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1077 -8.8299 2.9467 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1078 -8.8197 1.4467 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1079 -7.5156 0.7056 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1080 -7.5085 -0.7952 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1081 -8.8042 -1.5526 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1082 -8.7971 -3.0534 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1083 -10.0910 -3.8122 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1084 -10.0809 -5.3122 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1085 -8.7768 -6.0534 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1086 -7.4829 -5.2947 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1087 -7.4930 -3.7947 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1088 -2.3155 -0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1089 -1.0028 -1.5132 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1090 0.2917 -0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1091 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1092 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
|
1093 2 4 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1094 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
|
1095 5 6 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1096 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
|
1097 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
|
1098 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
|
1099 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
|
1100 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
|
1101 10 12 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1102 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
|
1103 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
|
1104 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
|
1105 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
|
1106 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
|
1107 12 17 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1108 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
|
1109 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
|
1110 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
|
1111 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
|
1112 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
|
1113 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
|
1114 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
|
1115 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
|
1116 20 25 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1117 8 26 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1118 26 27 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1119 27 28 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1120 6 28 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1121 2 28 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1122 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1123 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1124 4309480 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1125 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1126 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1127 CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc21 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1128 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1129 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1130 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1131 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1132 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1133 38 41 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1134 2.5956 -2.7031 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1135 2.5973 -1.5031 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1136 1.2990 -0.7500 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1137 1.2990 0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1138 0.0000 1.5000 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1139 -1.2990 0.7500 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1140 -2.6003 1.4977 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1141 -3.8990 0.7455 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1142 -3.8939 -0.7546 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1143 -5.1903 -1.5091 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1144 -6.4920 -0.7636 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1145 -7.7907 -1.5158 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1146 -9.0920 -0.7681 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1147 -9.0940 0.4319 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1148 -10.3907 -1.5203 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1149 -11.6919 -0.7725 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1150 -12.9910 -1.5225 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1151 -14.2901 -0.7725 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1152 -14.2901 0.7275 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1153 -15.5883 1.4806 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1154 -15.5861 2.9815 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1155 -16.8826 3.7360 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1156 -16.8774 5.2360 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1157 -18.1730 5.9936 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1158 -18.1671 7.1936 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1159 -15.5758 5.9815 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1160 -14.2793 5.2270 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1161 -14.2845 3.7271 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1162 -12.9910 1.4775 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1163 -11.6920 0.7275 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1164 -6.4972 0.7364 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1165 -5.2007 1.4909 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1166 -5.2060 2.9917 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1167 -6.2469 3.5887 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1168 -4.1686 3.5950 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1169 -5.2096 4.1917 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1170 -1.2990 -0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1171 0.0000 -1.5000 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1172 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1173 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
|
1174 3 4 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1175 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
|
1176 5 6 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1177 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
|
1178 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
|
1179 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
|
1180 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
|
1181 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
|
1182 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
|
1183 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
|
1184 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
|
1185 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
|
1186 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
|
1187 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
|
1188 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
|
1189 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
|
1190 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
|
1191 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
|
1192 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
|
1193 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
|
1194 23 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1195 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
|
1196 23 26 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1197 26 27 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1198 27 28 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1199 21 28 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1200 19 29 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1201 29 30 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1202 16 30 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1203 11 31 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1204 31 32 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1205 8 32 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1206 32 33 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1207 33 34 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1208 33 35 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1209 33 36 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1210 6 37 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1211 37 38 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1212 3 38 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1213 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1214 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1215 4210240 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1216 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1217 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1218 CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1219 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1220 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1221 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1222 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1223 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1224 37 40 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1225 -7.8008 4.0594 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1226 -7.8002 5.2594 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1227 -6.5006 6.0101 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1228 -6.4983 7.5109 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1229 -7.7964 8.2641 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1230 -7.7945 9.4641 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1231 -5.2025 5.2568 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1232 -5.2049 3.7560 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1233 -3.9067 3.0027 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1234 -3.9091 1.5019 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1235 -2.6111 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1236 -2.6111 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1237 -1.2964 -1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1238 0.0000 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1239 1.2964 -1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1240 1.2995 -2.9981 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1241 2.6003 -3.7467 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1242 2.7434 -5.2271 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1243 4.2117 -5.5338 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1244 4.8286 -6.8991 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1245 6.3220 -7.0487 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1246 7.0222 -6.0742 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1247 6.9400 -8.4163 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1248 8.4334 -8.5659 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1249 9.0531 -9.9319 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1250 10.5459 -10.0783 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1251 11.4192 -8.8587 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1252 10.7995 -7.4926 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1253 11.4981 -6.5169 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1254 9.3067 -7.3462 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1255 4.9571 -4.2322 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1256 3.9496 -3.1210 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1257 2.5929 -0.7486 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1258 2.5929 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1259 1.2964 1.4973 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1260 0.0000 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1261 -1.2964 1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1262 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1263 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
|
1264 3 4 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1265 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
|
1266 5 6 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1267 3 7 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1268 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
|
1269 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
|
1270 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
|
1271 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
|
1272 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
|
1273 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
|
1274 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
|
1275 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
|
1276 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
|
1277 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
|
1278 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
|
1279 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
|
1280 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
|
1281 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
|
1282 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
|
1283 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
|
1284 23 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1285 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
|
1286 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
|
1287 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
|
1288 27 28 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1289 28 29 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1290 28 30 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1291 24 30 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1292 19 31 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1293 31 32 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1294 17 32 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1295 15 33 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1296 33 34 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1297 34 35 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1298 35 36 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1299 14 36 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1300 36 37 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1301 11 37 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1302 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1303 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1304 4345887 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1305 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1306 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1307 CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1308 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1309 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1310 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1311 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1312 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1313 39 43 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1314 0.0203 11.5128 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1315 -0.8122 10.6485 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1316 -0.3969 9.2071 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1317 -1.4375 8.1268 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1318 -2.8881 8.4875 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1319 -3.3087 9.9292 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1320 -2.2681 11.0095 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1321 -4.0118 7.4927 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1322 -5.4782 7.8082 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1323 -6.2314 6.5110 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1324 -5.2305 5.3938 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1325 -3.8775 6.0115 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1326 -2.5812 5.2552 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1327 -2.5870 3.7544 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1328 -3.6288 3.1588 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1329 -1.2907 2.9981 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1330 -1.2964 1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1331 -2.6111 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1332 -2.6111 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1333 -1.2964 -1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1334 -1.2907 -2.9981 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1335 -2.5870 -3.7544 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1336 -2.5812 -5.2552 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1337 -3.8775 -6.0115 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1338 -3.8739 -7.5115 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1339 -5.1711 -8.2648 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1340 -6.4720 -7.5180 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1341 -6.4757 -6.0180 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1342 -5.1785 -5.2648 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1343 0.0000 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1344 1.2964 -1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1345 2.5929 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1346 2.5929 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1347 1.2964 1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1348 0.0000 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1349 -7.7218 6.3581 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1350 -8.4254 7.3302 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1351 -8.2123 5.2629 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1352 -8.9155 6.2350 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1353 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1354 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
|
1355 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
|
1356 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
|
1357 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
|
1358 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
|
1359 2 7 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1360 5 8 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1361 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
|
1362 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
|
1363 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
|
1364 11 12 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1365 8 12 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1366 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
|
1367 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
|
1368 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
|
1369 14 16 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1370 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
|
1371 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
|
1372 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
|
1373 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
|
1374 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
|
1375 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
|
1376 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
|
1377 23 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1378 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
|
1379 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
|
1380 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
|
1381 27 28 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1382 28 29 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1383 24 29 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1384 20 30 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1385 30 31 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1386 31 32 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1387 32 33 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1388 33 34 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1389 34 35 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1390 17 35 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1391 30 35 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1392 10 36 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1393 36 37 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1394 36 38 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1395 36 39 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1396 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1397 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1398 7815 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1399 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1400 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1401 Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1402 |
|
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 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1405 SciTegic01171120562D |
|
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 25 27 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1408 14.5283 -3.2157 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1409 13.4887 -3.8150 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1410 13.4884 -5.0150 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1411 14.5277 -4.4155 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1412 12.1912 -3.0659 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1413 12.0344 -1.5741 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1414 10.5671 -1.2623 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1415 9.8389 -2.5590 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1416 8.3466 -2.7190 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1417 7.7381 -4.0910 0.0000 S 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1418 6.2484 -4.2507 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1419 5.4984 -5.5497 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1420 4.0312 -5.2378 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1421 3.8933 -3.7570 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1422 2.5951 -3.0039 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1423 2.5973 -1.5031 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1424 3.6375 -0.9049 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1425 1.2990 -0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1426 1.2990 0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1427 0.0000 1.5000 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1428 -1.2990 0.7500 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1429 -1.2990 -0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1430 0.0000 -1.5000 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1431 5.2447 -3.1359 0.0000 S 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1432 10.8209 -3.6761 0.0000 O 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 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1434 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
|
1435 2 4 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1436 2 5 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1437 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
|
1438 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
|
1439 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
|
1440 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
|
1441 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
|
1442 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
|
1443 11 12 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1444 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
|
1445 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
|
1446 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
|
1447 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
|
1448 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
|
1449 16 18 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1450 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
|
1451 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
|
1452 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
|
1453 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
|
1454 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
|
1455 18 23 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1456 14 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1457 11 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1458 8 25 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1459 5 25 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1460 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1461 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1462 4209966 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1463 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1464 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1465 CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1466 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1467 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1468 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1469 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1470 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1471 29 33 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1472 -10.5010 9.6183 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1473 -9.9159 8.5706 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1474 -8.4160 8.5493 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1475 -7.6846 7.2397 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1476 -8.4529 5.9513 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1477 -9.9528 5.9728 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1478 -10.6842 7.2824 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1479 -7.7211 4.6411 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1480 -8.4898 3.3588 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1481 -7.7577 2.0271 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1482 -6.2537 2.0182 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1483 -5.2684 0.8961 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1484 -3.9086 1.5029 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1485 -4.0309 2.9602 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1486 -5.4850 3.3005 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1487 -6.2015 4.6228 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1488 -2.6111 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1489 -1.2964 1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1490 -1.2928 2.6973 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1491 0.0000 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1492 1.2964 1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1493 1.2964 2.6973 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1494 2.5929 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1495 2.5929 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1496 1.2964 -1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1497 0.0000 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1498 -1.2964 -1.4973 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1499 -2.6111 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1500 -3.6486 -1.3517 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1501 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1502 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
|
1503 3 4 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1504 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
|
1505 5 6 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1506 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
|
1507 2 7 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1508 5 8 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1509 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
|
1510 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
|
1511 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
|
1512 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
|
1513 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
|
1514 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
|
1515 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
|
1516 11 15 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1517 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
|
1518 8 16 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1519 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
|
1520 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
|
1521 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
|
1522 18 20 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1523 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
|
1524 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
|
1525 21 23 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1526 23 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1527 24 25 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1528 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
|
1529 20 26 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1530 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
|
1531 27 28 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1532 17 28 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1533 28 29 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1534 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1535 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1536 4362207 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1537 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1538 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1539 CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4c(N)c5c(F)cccc5[nH]c4=O |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1540 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1541 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1542 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1543 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1544 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1545 37 41 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1546 2.0907 -2.3426 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1547 1.7138 -1.2033 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1548 2.5889 0.0182 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1549 4.0872 0.0382 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1550 4.8208 1.3475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1551 6.3207 1.3698 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1552 7.0514 2.6798 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1553 6.2823 3.9676 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1554 4.7825 3.9454 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1555 4.0518 2.6354 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1556 7.0134 5.2783 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1557 8.2133 5.2968 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1558 6.3978 6.3083 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1559 7.5975 6.3266 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1560 1.7138 1.2033 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1561 0.2917 0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1562 -1.0028 1.5132 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1563 -2.3155 0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1564 -3.6217 1.4865 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1565 -4.9153 0.7255 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1566 -6.2219 1.4621 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1567 -7.5133 0.6990 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1568 -7.4980 -0.8010 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1569 -6.1914 -1.5377 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1570 -4.9001 -0.7745 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1571 -6.1761 -3.0384 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1572 -7.3795 -3.9124 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1573 -6.8992 -5.3335 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1574 -5.3993 -5.3158 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1575 -4.9526 -3.8839 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1576 -4.5045 -6.5175 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1577 -4.9789 -7.6197 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1578 -3.3126 -6.3777 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1579 -3.7873 -7.4796 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1580 -2.3155 -0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1581 -1.0028 -1.5132 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1582 0.2917 -0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1583 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1584 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
|
1585 3 4 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1586 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
|
1587 5 6 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1588 6 7 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1589 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
|
1590 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
|
1591 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
|
1592 5 10 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1593 8 11 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1594 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
|
1595 11 13 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1596 11 14 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1597 3 15 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1598 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
|
1599 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
|
1600 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
|
1601 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
|
1602 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
|
1603 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
|
1604 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
|
1605 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
|
1606 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
|
1607 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
|
1608 20 25 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1609 24 26 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1610 26 27 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1611 27 28 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1612 28 29 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1613 29 30 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1614 26 30 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1615 29 31 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1616 31 32 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1617 31 33 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1618 31 34 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1619 18 35 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1620 35 36 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1621 36 37 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1622 2 37 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1623 16 37 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1624 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1625 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1626 4349584 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1627 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1628 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1629 Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5ncc([nH]5)C(F)(F)F)ccc13 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1630 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1631 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1632 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1633 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1634 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1635 34 37 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1636 -6.2193 5.8633 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1637 -5.1815 5.2608 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1638 -3.8807 6.0076 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1639 -2.5835 5.2544 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1640 -2.5870 3.7544 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1641 -1.2907 2.9981 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1642 -1.2964 1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1643 -2.6111 0.7486 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1644 -2.6111 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1645 -1.2964 -1.4973 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1646 0.0000 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1647 1.2964 -1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1648 2.5929 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1649 3.8911 -1.5017 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1650 3.8890 -3.0026 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1651 5.1872 -3.7556 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1652 5.1850 -5.2565 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1653 6.4832 -6.0096 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1654 6.4833 -7.5096 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1655 7.7823 -8.2596 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1656 9.0814 -7.5096 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1657 9.0814 -6.0096 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1658 7.7824 -5.2596 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1659 2.5929 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1660 3.8911 1.5017 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1661 3.8890 3.0026 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1662 2.8487 3.6008 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1663 5.1872 3.7556 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1664 5.1855 4.9556 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1665 1.2964 1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1666 0.0000 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1667 -3.8880 3.0076 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1668 -5.1852 3.7608 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1669 -6.2259 3.1633 0.0000 Cl 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1670 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1671 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
|
1672 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
|
1673 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
|
1674 5 6 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1675 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
|
1676 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
|
1677 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
|
1678 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
|
1679 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
|
1680 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
|
1681 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
|
1682 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
|
1683 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
|
1684 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
|
1685 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
|
1686 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
|
1687 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
|
1688 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
|
1689 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
|
1690 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
|
1691 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
|
1692 18 23 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1693 13 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1694 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
|
1695 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
|
1696 26 27 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1697 26 28 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1698 28 29 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1699 24 30 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1700 30 31 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1701 7 31 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1702 11 31 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1703 5 32 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1704 32 33 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1705 2 33 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1706 33 34 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1707 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1708 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1709 902 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1710 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1711 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1712 Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1713 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1714 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1715 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1716 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1717 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1718 23 25 0 0 1 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1719 -3.5973 1.8231 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1720 -3.5944 3.0231 0.0000 C 0 0 2 0 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1721 -4.8917 3.7761 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1722 -4.8881 5.2761 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1723 -3.5873 6.0231 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1724 -2.2900 5.2700 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1725 -2.2935 3.7700 0.0000 C 0 0 2 0 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1726 -0.9971 3.0138 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1727 0.0446 3.6095 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1728 -1.0028 1.5132 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1729 -2.3155 0.7475 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1730 -2.3155 -0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1731 -1.0028 -1.5132 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1732 0.2917 -0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1733 1.7138 -1.2033 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1734 2.5889 0.0182 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1735 1.7138 1.2033 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1736 0.2917 0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1737 -3.5806 7.5239 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1738 -4.6174 8.1281 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1739 -2.2781 8.2693 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1740 -2.2714 9.7702 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1741 -2.2661 10.9701 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1742 2 1 1 6 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1743 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
|
1744 3 4 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1745 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
|
1746 5 6 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1747 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
|
1748 2 7 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1749 7 8 1 6 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1750 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
|
1751 8 10 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1752 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
|
1753 11 12 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1754 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
|
1755 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
|
1756 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
|
1757 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
|
1758 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
|
1759 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
|
1760 10 18 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1761 14 18 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1762 5 19 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1763 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
|
1764 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
|
1765 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
|
1766 22 23 3 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1767 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1768 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1769 4362208 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1770 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1771 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1772 C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1773 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1774 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1775 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1776 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1777 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1778 33 36 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1779 2.3383 -1.3500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1780 1.2990 -0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1781 1.2990 0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1782 0.0000 1.5000 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1783 -1.2990 0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1784 -1.2990 -0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1785 -2.3383 -1.3500 0.0000 Cl 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1786 0.0000 -1.5000 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1787 0.0031 -3.0008 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1788 1.3039 -3.7494 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1789 2.3421 -3.1476 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1790 1.3070 -5.2502 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1791 2.5205 -6.1100 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1792 2.0570 -7.5366 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1793 0.5570 -7.5366 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1794 -0.3261 -8.7469 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1795 -1.8185 -8.5879 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1796 -2.7045 -9.7983 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1797 -4.1957 -9.6364 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1798 -4.8011 -8.2639 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1799 -3.9152 -7.0535 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1800 -4.3995 -5.9555 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1801 -2.4240 -7.2154 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1802 -5.0821 -10.8474 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1803 -4.4789 -12.2209 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1804 -5.3668 -13.4300 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1805 -6.8577 -13.2656 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1806 -7.7485 -14.4735 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1807 -9.2401 -14.3070 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1808 -9.9523 -15.2727 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1809 -7.4609 -11.8922 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1810 -6.5731 -10.6832 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1811 0.0935 -6.1100 0.0000 S 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1812 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1813 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
|
1814 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
|
1815 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
|
1816 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
|
1817 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
|
1818 6 8 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1819 2 8 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1820 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
|
1821 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
|
1822 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
|
1823 10 12 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1824 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
|
1825 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
|
1826 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
|
1827 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
|
1828 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
|
1829 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
|
1830 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
|
1831 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
|
1832 20 21 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1833 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
|
1834 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
|
1835 17 23 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1836 19 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1837 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
|
1838 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
|
1839 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
|
1840 27 28 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1841 28 29 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1842 29 30 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1843 27 31 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1844 31 32 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1845 24 32 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1846 15 33 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1847 12 33 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1848 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1849 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1850 4272835 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1851 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1852 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1853 Cc1cccc(Cl)c1NC(=O)c2cnc(Nc3cc(nc(C)n3)N4CCN(CCO)CC4)s2 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1854 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1855 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1856 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1857 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1858 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1859 33 35 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1860 -4.9447 3.6050 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1861 -3.9067 3.0027 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1862 -3.9091 1.5019 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1863 -2.6111 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1864 -1.2964 1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1865 0.0000 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1866 1.2964 1.4973 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1867 2.5929 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1868 2.5929 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1869 3.8926 -1.4991 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1870 4.9319 -2.0991 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1871 1.2964 -1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1872 1.2995 -2.9981 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1873 2.6003 -3.7467 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1874 2.6056 -5.2467 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1875 3.9072 -5.9922 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1876 5.2037 -5.2377 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1877 6.2450 -5.8341 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1878 5.1985 -3.7377 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1879 6.2356 -3.1342 0.0000 Cl 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1880 3.8969 -2.9922 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1881 0.0000 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1882 -1.2964 -1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1883 -2.6111 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1884 -3.9091 -1.5019 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1885 -3.9067 -3.0027 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1886 -2.8664 -3.6008 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1887 -5.2049 -3.7560 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1888 -5.2025 -5.2568 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1889 -6.5006 -6.0101 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1890 -6.4983 -7.5109 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1891 -7.5362 -8.1132 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1892 -5.4579 -8.1089 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1893 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1894 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
|
1895 3 4 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1896 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
|
1897 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
|
1898 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
|
1899 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
|
1900 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
|
1901 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
|
1902 10 11 3 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1903 9 12 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1904 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
|
1905 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
|
1906 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
|
1907 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
|
1908 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
|
1909 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
|
1910 17 19 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1911 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
|
1912 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
|
1913 14 21 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1914 12 22 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1915 6 22 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1916 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
|
1917 23 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1918 4 24 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1919 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
|
1920 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
|
1921 26 27 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1922 26 28 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1923 28 29 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1924 29 30 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1925 30 31 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1926 31 32 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1927 31 33 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1928 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1929 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1930 2423880 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1931 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1932 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1933 CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1934 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1935 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1936 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1937 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1938 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1939 29 31 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1940 -6.2404 5.8591 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1941 -5.2025 5.2568 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1942 -5.2049 3.7560 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1943 -3.9067 3.0027 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1944 -3.9091 1.5019 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1945 -2.6111 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1946 -1.2964 1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1947 0.0000 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1948 1.2964 1.4973 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1949 2.5929 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1950 2.5929 -0.7486 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1951 1.2964 -1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1952 1.2995 -2.9981 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1953 2.6003 -3.7467 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1954 2.6056 -5.2467 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1955 3.9072 -5.9922 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1956 5.2037 -5.2377 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1957 5.1985 -3.7377 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1958 6.4956 -2.9828 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1959 7.5328 -2.3793 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1960 3.8969 -2.9922 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1961 0.0000 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1962 -1.2964 -1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1963 -2.6111 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1964 -3.9091 -1.5019 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1965 -3.9067 -3.0027 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1966 -5.2049 -3.7560 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1967 -5.2025 -5.2568 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1968 -6.2404 -5.8591 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1969 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1970 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
|
1971 3 4 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1972 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
|
1973 5 6 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1974 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
|
1975 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
|
1976 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
|
1977 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
|
1978 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
|
1979 11 12 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1980 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
|
1981 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
|
1982 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
|
1983 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
|
1984 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
|
1985 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
|
1986 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
|
1987 19 20 3 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1988 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
|
1989 14 21 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1990 12 22 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1991 8 22 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1992 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
|
1993 23 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1994 6 24 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1995 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
|
1996 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
|
1997 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
|
1998 27 28 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
1999 28 29 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2000 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2001 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2002 2050 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2003 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2004 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2005 COCCOc1cc2ncnc(Nc3cccc(C#C)c3)c2cc1OCCOC |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2006 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2007 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2008 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2009 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2010 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2011 28 31 0 0 1 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2012 -1.2770 7.1982 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2013 -1.2813 5.9982 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2014 -2.5829 5.2528 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2015 -2.5882 3.7528 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2016 -1.2919 2.9980 0.0000 C 0 0 1 0 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2017 0.0099 3.7437 0.0000 C 0 0 2 0 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2018 1.0470 3.1401 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2019 0.0151 5.2437 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2020 -1.2964 1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2021 -2.6111 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2022 -3.6486 1.3517 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2023 -2.6111 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2024 -1.2964 -1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2025 -1.2928 -2.6973 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2026 0.0000 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2027 1.2964 -1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2028 1.2964 -2.6973 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2029 2.5929 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2030 2.5929 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2031 1.2964 1.4973 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2032 0.0000 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2033 3.8926 1.4990 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2034 5.1905 0.7469 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2035 6.4908 1.4949 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2036 6.4931 2.9949 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2037 5.1953 3.7469 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2038 3.8951 2.9990 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2039 2.8568 3.6007 0.0000 Cl 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2040 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2041 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
|
2042 3 4 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2043 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
|
2044 5 6 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2045 6 7 1 1 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2046 6 8 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2047 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
|
2048 5 9 1 1 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2049 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
|
2050 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
|
2051 10 12 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2052 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
|
2053 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
|
2054 13 15 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2055 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
|
2056 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
|
2057 16 18 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2058 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
|
2059 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
|
2060 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
|
2061 9 21 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2062 15 21 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2063 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
|
2064 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
|
2065 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
|
2066 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
|
2067 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
|
2068 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
|
2069 22 27 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2070 27 28 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2071 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2072 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2073 3645 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2074 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2075 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2076 CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccccc4Cl |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2077 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2078 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2079 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2080 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2081 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2082 31 34 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2083 -3.9072 2.7019 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2084 -3.9091 1.5019 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2085 -2.6111 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2086 -1.2964 1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2087 0.0000 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2088 1.2964 1.4973 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2089 2.5929 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2090 2.5929 -0.7486 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2091 1.2964 -1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2092 1.2995 -2.9981 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2093 2.6003 -3.7467 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2094 2.6056 -5.2467 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2095 3.9072 -5.9922 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2096 5.2037 -5.2377 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2097 6.2450 -5.8341 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2098 5.1985 -3.7377 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2099 6.2356 -3.1342 0.0000 Cl 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2100 3.8969 -2.9922 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2101 0.0000 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2102 -1.2964 -1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2103 -2.6111 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2104 -3.9091 -1.5019 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2105 -3.9067 -3.0027 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2106 -5.2049 -3.7560 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2107 -5.2025 -5.2568 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2108 -6.5006 -6.0101 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2109 -6.5005 -7.5101 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2110 -7.7994 -8.2603 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2111 -9.0986 -7.5105 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2112 -9.0988 -6.0105 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2113 -7.7999 -5.2603 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2114 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2115 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
|
2116 3 4 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2117 4 5 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2118 5 6 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2119 6 7 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2120 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
|
2121 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
|
2122 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
|
2123 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
|
2124 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
|
2125 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
|
2126 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
|
2127 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
|
2128 14 16 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2129 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
|
2130 16 18 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2131 11 18 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2132 9 19 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2133 5 19 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2134 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
|
2135 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
|
2136 3 21 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2137 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
|
2138 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
|
2139 23 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2140 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
|
2141 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
|
2142 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
|
2143 27 28 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2144 28 29 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2145 29 30 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2146 30 31 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2147 26 31 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2148 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2149 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2150 7006 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2151 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2152 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2153 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2154 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2155 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2156 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2157 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2158 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2159 27 29 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2160 2.5956 -2.7031 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2161 2.5973 -1.5031 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2162 1.2990 -0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2163 1.2990 0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2164 0.0000 1.5000 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2165 -1.2990 0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2166 -2.6003 1.4977 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2167 -3.8990 0.7455 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2168 -5.2003 1.4932 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2169 -5.2004 2.9933 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2170 -6.4995 3.7432 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2171 -7.7985 2.9932 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2172 -9.0998 3.7409 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2173 -10.3985 2.9886 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2174 -10.3933 1.4885 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2175 -11.6898 0.7340 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2176 -12.9914 1.4795 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2177 -14.0285 0.8758 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2178 -12.9966 2.9795 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2179 -11.7002 3.7340 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2180 -11.7044 4.9340 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2181 -7.7985 1.4932 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2182 -6.4994 0.7432 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2183 -6.5025 -0.7576 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2184 -7.5426 -1.3561 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2185 -1.2990 -0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2186 0.0000 -1.5000 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2187 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2188 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
|
2189 3 4 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2190 4 5 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2191 5 6 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2192 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
|
2193 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
|
2194 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
|
2195 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
|
2196 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
|
2197 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
|
2198 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
|
2199 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
|
2200 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
|
2201 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
|
2202 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
|
2203 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
|
2204 17 19 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2205 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
|
2206 14 20 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2207 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
|
2208 12 22 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2209 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
|
2210 9 23 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2211 23 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2212 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
|
2213 6 26 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2214 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
|
2215 3 27 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2216 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2217 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2218 4362210 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2219 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2220 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2221 COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2222 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2223 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2224 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2225 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2226 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2227 31 34 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2228 -4.6549 0.8867 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2229 -3.6187 1.4919 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2230 -2.3155 0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2231 -2.3155 -0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2232 -1.0028 -1.5132 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2233 0.2917 -0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2234 1.7138 -1.2033 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2235 2.0907 -2.3426 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2236 2.5889 0.0182 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2237 3.7889 0.0269 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2238 1.7138 1.2033 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2239 0.2917 0.7475 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2240 -1.0028 1.5132 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2241 -3.6267 2.9927 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2242 -4.9282 3.7385 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2243 -4.9331 5.2385 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2244 -3.6365 5.9928 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2245 -2.3350 5.2470 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2246 -1.0361 5.9990 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2247 0.2650 5.2510 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2248 1.5642 6.0006 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2249 2.8631 5.2504 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2250 2.8628 3.7504 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2251 3.9020 3.1502 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2252 1.5637 3.0006 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2253 0.2648 3.7509 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2254 1.5634 1.4998 0.0000 S 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2255 2.6021 0.8990 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2256 0.5238 0.9004 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2257 1.5626 0.2998 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2258 -2.3301 3.7470 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2259 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2260 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
|
2261 3 4 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2262 4 5 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2263 5 6 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2264 6 7 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2265 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
|
2266 7 9 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2267 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
|
2268 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
|
2269 11 12 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2270 6 12 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2271 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
|
2272 3 13 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2273 2 14 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2274 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
|
2275 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
|
2276 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
|
2277 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
|
2278 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
|
2279 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
|
2280 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
|
2281 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
|
2282 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
|
2283 23 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2284 23 25 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2285 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
|
2286 20 26 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2287 25 27 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2288 27 28 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2289 27 29 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2290 27 30 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2291 18 31 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2292 14 31 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2293 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2294 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2295 4303161 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2296 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2297 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2298 CN(c1ccc2c(C)n(C)nc2c1)c3ccnc(Nc4ccc(C)c(c4)S(=O)(=O)N)n3 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2299 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2300 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2301 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2302 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2303 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2304 37 41 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2305 2.3383 -1.3500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2306 1.2990 -0.7500 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2307 1.2990 0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2308 0.0000 1.5000 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2309 -1.2990 0.7500 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2310 -2.6003 1.4977 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2311 -3.8990 0.7455 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2312 -5.2007 1.4909 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2313 -6.4972 0.7364 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2314 -6.4920 -0.7636 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2315 -5.1903 -1.5091 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2316 -3.8939 -0.7546 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2317 -7.7876 -1.5212 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2318 -8.8299 -0.9266 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2319 -7.7802 -3.0220 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2320 -9.0758 -3.7796 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2321 -9.0707 -5.2796 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2322 -10.3671 -6.0341 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2323 -11.6687 -5.2886 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2324 -12.7059 -5.8922 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2325 -11.6740 -3.7886 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2326 -12.9748 -3.0401 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2327 -12.9779 -1.5393 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2328 -14.2769 -0.7892 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2329 -14.2770 0.7108 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2330 -12.9780 1.4608 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2331 -11.6789 0.7109 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2332 -11.6789 -0.7891 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2333 -10.3792 1.4613 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2334 -10.3768 2.9613 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2335 -9.0766 3.7093 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2336 -7.7787 2.9573 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2337 -7.7811 1.4573 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2338 -9.0813 0.7093 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2339 -10.3776 -3.0341 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2340 -1.2990 -0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2341 0.0000 -1.5000 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2342 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2343 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
|
2344 3 4 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2345 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
|
2346 5 6 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2347 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
|
2348 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
|
2349 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
|
2350 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
|
2351 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
|
2352 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
|
2353 7 12 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2354 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
|
2355 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
|
2356 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
|
2357 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
|
2358 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
|
2359 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
|
2360 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
|
2361 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
|
2362 19 21 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2363 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
|
2364 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
|
2365 23 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2366 24 25 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2367 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
|
2368 26 27 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2369 27 28 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2370 23 28 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2371 27 29 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2372 29 30 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2373 30 31 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2374 31 32 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2375 32 33 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2376 33 34 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2377 29 34 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2378 21 35 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2379 16 35 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2380 5 36 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2381 36 37 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2382 2 37 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2383 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2384 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2385 2087 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2386 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2387 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2388 CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2389 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2390 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2391 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2392 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2393 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2394 27 29 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2395 4.0391 -6.2662 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2396 3.3372 -5.2929 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2397 3.8056 -3.8679 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2398 2.5951 -3.0039 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2399 2.5973 -1.5031 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2400 1.2990 -0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2401 1.2990 0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2402 0.0000 1.5000 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2403 -1.2990 0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2404 -1.2990 -0.7500 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2405 0.0000 -1.5000 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2406 -2.5988 1.5004 0.0000 S 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2407 -2.5996 2.7004 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2408 -3.6378 0.9001 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2409 -3.6383 2.0999 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2410 1.3786 -3.8595 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2411 1.8372 -5.2877 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2412 0.9498 -6.4949 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2413 1.4321 -7.5937 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2414 -0.5420 -6.3307 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2415 -1.4322 -7.5380 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2416 -0.9518 -8.6377 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2417 -2.9229 -7.3709 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2418 -3.5234 -5.9963 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2419 -2.6333 -4.7890 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2420 -1.1427 -4.9561 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2421 -0.4306 -3.9902 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2422 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2423 2 3 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2424 3 4 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2425 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
|
2426 5 6 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2427 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
|
2428 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
|
2429 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
|
2430 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
|
2431 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
|
2432 6 11 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2433 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
|
2434 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
|
2435 12 14 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2436 12 15 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2437 4 16 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2438 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
|
2439 2 17 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2440 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
|
2441 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
|
2442 18 20 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2443 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
|
2444 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
|
2445 21 23 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2446 23 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2447 24 25 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2448 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
|
2449 20 26 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2450 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
|
2451 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2452 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2453 4197090 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2454 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2455 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2456 Nc1nc(Nc2ccc(cc2)S(=O)(=O)N)nn1C(=O)c3c(F)cccc3F |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2457 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2458 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2459 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2460 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2461 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2462 40 44 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2463 -12.6605 -0.2645 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2464 -11.9527 -1.2335 0.0000 S 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2465 -12.4383 -2.3308 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2466 -13.1458 -1.3618 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2467 -10.4605 -1.0723 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2468 -9.8531 0.3001 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2469 -8.3610 0.4613 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2470 -7.7536 1.8337 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2471 -6.2640 1.9946 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2472 -5.5150 3.2942 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2473 -4.0476 2.9835 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2474 -3.9086 1.5029 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2475 -5.2594 0.8807 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2476 -2.6111 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2477 -2.6111 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2478 -1.2964 -1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2479 0.0000 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2480 1.2964 -1.4973 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2481 2.5929 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2482 2.5929 0.7486 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2483 1.2964 1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2484 1.2995 2.9981 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2485 2.6003 3.7467 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2486 2.6056 5.2467 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2487 3.9072 5.9922 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2488 5.2037 5.2377 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2489 6.5045 5.9863 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2490 6.5075 7.4872 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2491 7.8083 8.2357 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2492 7.8136 9.7358 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2493 9.1152 10.4813 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2494 10.4116 9.7268 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2495 10.4065 8.2268 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2496 11.4437 7.6233 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2497 9.1049 7.4813 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2498 5.1985 3.7377 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2499 6.2356 3.1342 0.0000 Cl 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2500 3.8969 2.9922 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2501 0.0000 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2502 -1.2964 1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2503 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2504 2 3 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2505 2 4 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2506 2 5 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2507 5 6 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2508 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
|
2509 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
|
2510 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
|
2511 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
|
2512 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
|
2513 11 12 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2514 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
|
2515 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
|
2516 12 14 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2517 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
|
2518 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
|
2519 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
|
2520 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
|
2521 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
|
2522 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
|
2523 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
|
2524 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
|
2525 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
|
2526 23 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2527 24 25 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2528 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
|
2529 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
|
2530 27 28 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2531 28 29 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2532 29 30 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2533 30 31 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2534 31 32 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2535 32 33 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2536 33 34 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2537 33 35 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2538 29 35 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2539 26 36 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2540 36 37 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2541 36 38 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2542 23 38 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2543 21 39 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2544 17 39 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2545 39 40 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2546 14 40 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2547 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2548 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2549 2424686 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2550 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2551 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2552 CS(=O)(=O)CCNCc1ccc(o1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2553 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2554 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2555 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2556 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2557 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2558 35 40 0 0 1 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2559 -8.6033 -1.2070 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2560 -7.5631 -0.6087 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2561 -7.5616 0.5913 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2562 -6.2641 -1.3603 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2563 -4.9600 -0.6100 0.0000 C 0 0 2 0 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2564 -3.6300 -1.3900 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2565 -2.2900 -0.6200 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2566 -0.9500 -1.3900 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2567 0.2800 -0.4900 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2568 1.5200 -1.4000 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2569 2.8600 -0.6200 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2570 2.8600 0.9100 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2571 4.3300 1.3900 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2572 4.6977 2.5323 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2573 5.2300 0.1400 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2574 4.3300 -1.0900 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2575 4.7095 -2.2284 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2576 1.5200 1.6700 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2577 0.2800 0.7700 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2578 -0.9500 1.6700 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2579 -2.2700 0.9100 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2580 -3.6200 1.6800 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2581 -4.9500 0.9200 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2582 -0.4800 3.1200 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2583 -1.2400 4.4600 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2584 -0.4700 5.8000 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2585 1.0500 5.8000 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2586 1.8200 4.4600 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2587 1.0500 3.1200 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2588 1.0400 -2.8600 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2589 1.8200 -4.2000 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2590 1.0400 -5.5400 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2591 -0.4900 -5.5300 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2592 -1.2500 -4.1900 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2593 -0.4800 -2.8600 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2594 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2595 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
|
2596 2 4 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2597 5 4 1 1 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2598 5 6 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2599 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
|
2600 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
|
2601 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
|
2602 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
|
2603 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
|
2604 11 12 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2605 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
|
2606 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
|
2607 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
|
2608 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
|
2609 11 16 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2610 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
|
2611 12 18 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2612 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
|
2613 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
|
2614 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
|
2615 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
|
2616 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
|
2617 5 23 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2618 20 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2619 24 25 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2620 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
|
2621 26 27 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2622 27 28 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2623 28 29 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2624 18 29 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2625 24 29 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2626 10 30 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2627 30 31 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2628 31 32 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2629 32 33 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2630 33 34 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2631 34 35 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2632 8 35 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2633 30 35 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2634 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2635 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2636 67 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2637 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2638 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2639 CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c4cn(CCO1)c5ccccc45)c6ccccc26 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2640 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2641 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2642 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2643 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2644 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2645 41 45 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2646 -3.9072 2.7019 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2647 -3.9091 1.5019 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2648 -2.6111 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2649 -1.2964 1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2650 0.0000 0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2651 1.2964 1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2652 2.5929 0.7486 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2653 2.5929 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2654 1.2964 -1.4973 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2655 0.0000 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2656 -1.2964 -1.4973 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2657 -2.6111 -0.7486 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2658 -3.9091 -1.5019 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2659 -3.9067 -3.0027 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2660 -5.2049 -3.7560 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2661 -5.2025 -5.2568 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2662 -6.5006 -6.0101 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2663 -6.5005 -7.5101 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2664 -7.7994 -8.2603 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2665 -9.0986 -7.5105 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2666 -9.0988 -6.0105 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2667 -7.7999 -5.2603 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2668 1.2964 2.9980 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2669 2.5942 3.7503 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2670 2.5918 5.2503 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2671 1.2915 5.9981 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2672 -0.0063 5.2460 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2673 -0.0038 3.7460 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2674 1.2859 7.4990 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2675 2.3231 8.1025 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2676 -0.0161 8.2454 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2677 -0.0217 9.7462 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2678 -1.3220 10.4941 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2679 -1.3245 11.9941 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2680 -0.0267 12.7463 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2681 -0.0261 14.2471 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2682 1.2735 14.9979 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2683 1.2739 16.1979 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2684 2.3127 14.3978 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2685 1.2736 11.9985 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2686 1.2761 10.4985 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2687 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2688 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
|
2689 3 4 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2690 4 5 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2691 5 6 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2692 6 7 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2693 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
|
2694 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
|
2695 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
|
2696 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
|
2697 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
|
2698 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
|
2699 3 12 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2700 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
|
2701 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
|
2702 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
|
2703 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
|
2704 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
|
2705 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
|
2706 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
|
2707 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
|
2708 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
|
2709 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
|
2710 17 22 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2711 6 23 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2712 23 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2713 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
|
2714 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
|
2715 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
|
2716 27 28 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2717 23 28 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2718 26 29 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2719 29 30 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2720 29 31 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2721 31 32 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2722 32 33 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2723 33 34 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2724 34 35 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2725 35 36 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2726 36 37 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2727 37 38 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2728 37 39 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2729 35 40 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2730 40 41 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2731 32 41 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2732 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2733 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2734 4291116 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2735 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2736 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2737 COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2738 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2739 $$$$ |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2740 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2741 SciTegic01171120562D |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2742 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2743 34 38 0 0 0 0 999 V2000 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2744 -5.7794 -9.7727 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2745 -4.8342 -9.0333 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2746 -3.7215 -9.4825 0.0000 O 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2747 -5.0445 -7.5473 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2748 -6.4347 -6.9838 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2749 -6.6418 -5.4982 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2750 -5.4588 -4.5759 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2751 -5.6629 -3.0890 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2752 -4.4777 -2.1678 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2753 -4.6909 -0.7107 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2754 -3.5360 0.2310 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2755 -2.1322 -0.3021 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2756 -1.1017 0.7996 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2757 0.4087 0.6930 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2758 1.2438 -0.5686 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2759 2.7297 -0.3578 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2760 3.5918 -1.5905 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2761 3.0835 -2.6775 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2762 5.0862 -1.4619 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2763 5.7221 -0.1033 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2764 4.8635 1.1267 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2765 3.3690 0.9981 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2766 2.6835 1.9830 0.0000 F 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2767 0.7996 -1.9901 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2768 1.9546 -2.9496 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2769 1.7236 -4.4422 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2770 2.6594 -5.1934 0.0000 Cl 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2771 0.3554 -4.9752 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2772 -0.8174 -3.9980 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2773 -0.5686 -2.5587 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2774 -1.8835 -1.8124 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2775 -3.0918 -2.7364 0.0000 N 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2776 -4.0686 -5.1394 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2777 -3.8615 -6.6251 0.0000 C 0 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2778 1 2 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2779 2 3 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2780 2 4 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2781 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
|
2782 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
|
2783 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
|
2784 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
|
2785 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
|
2786 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
|
2787 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
|
2788 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
|
2789 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
|
2790 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
|
2791 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
|
2792 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
|
2793 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
|
2794 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
|
2795 17 19 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2796 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
|
2797 20 21 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2798 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
|
2799 16 22 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2800 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
|
2801 15 24 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2802 24 25 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2803 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
|
2804 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
|
2805 26 28 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2806 28 29 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2807 29 30 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2808 24 30 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2809 30 31 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2810 12 31 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2811 31 32 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2812 9 32 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2813 7 33 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2814 33 34 1 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2815 4 34 2 0 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2816 M END |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2817 > <mr_id> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2818 4297285 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2819 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2820 > <SMI> |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2821 OC(=O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c5cc(Cl)ccc5-c3n2)cc1 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2822 |
|
0eb24d808e75
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
bgruening
parents:
diff
changeset
|
2823 $$$$ |