Mercurial > repos > bgruening > ctb_im_cluster_butina
annotate test-data/cluster_butina_output1.sdf @ 0:ad2b25cca758 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
author | bgruening |
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date | Tue, 21 Jul 2020 05:23:57 -0400 |
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ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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1 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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2 RDKit 2D |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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3 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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4 26 30 0 0 0 0 0 0 0 0999 V2000 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5 -8.6396 0.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6 -7.6023 1.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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7 -7.6071 3.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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8 -6.3104 3.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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9 -5.0090 3.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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10 -5.0040 1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11 -6.3008 0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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12 -3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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13 -3.7006 -0.6045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
14 -2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
15 -2.5059 -2.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
16 -1.2156 -3.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
17 -1.2329 -5.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
18 -2.5404 -5.8196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
19 -3.8308 -5.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
20 -3.8135 -3.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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21 -1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
22 0.0000 -1.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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23 1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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24 2.4732 -1.3190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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25 3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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26 3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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27 2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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changeset
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28 1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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29 -1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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30 -2.4915 1.5389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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31 1 2 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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32 2 3 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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33 3 4 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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34 4 5 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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35 5 6 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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36 6 7 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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37 2 7 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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38 6 8 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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39 8 9 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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40 9 10 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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41 10 11 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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42 11 12 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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changeset
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43 12 13 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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44 13 14 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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45 14 15 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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46 15 16 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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47 11 16 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
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48 10 17 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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49 17 18 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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50 18 19 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
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51 19 20 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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52 20 21 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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53 21 22 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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54 22 23 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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55 23 24 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
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56 19 24 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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57 24 25 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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58 17 25 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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59 25 26 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
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60 8 26 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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61 M END |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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62 > <mr_id> (1) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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63 4358263 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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64 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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65 > <SMI> (1) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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66 Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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67 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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68 > <Cluster> (1) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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69 29 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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70 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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71 $$$$ |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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72 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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73 RDKit 2D |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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74 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
75 43 51 0 0 1 0 0 0 0 0999 V2000 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
76 -4.7204 3.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
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77 -4.1471 2.2890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
78 -2.6500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
79 -1.8100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
80 -0.2400 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
81 0.5000 2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
82 -1.0600 2.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
83 -1.8300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
84 -3.0300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
85 -0.9800 -0.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
86 -2.1300 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
87 -3.3200 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
88 -4.5500 -1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
89 -4.5800 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
90 -3.3400 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
91 -2.1300 -2.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
92 0.2400 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
93 1.4300 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
94 1.7600 -4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
95 3.2600 -5.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
96 3.8500 -3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
97 4.9971 -3.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
98 2.6600 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
99 2.6800 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
100 3.7900 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
101 4.9600 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
102 4.9600 2.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
103 3.8100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
104 2.6400 2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
105 2.6400 1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
106 1.4900 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
107 1.4500 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
108 0.2400 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
109 -2.5511 4.8030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
110 -1.9442 5.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
111 -4.0519 4.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
112 -4.6588 3.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
113 -4.7941 6.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
114 -6.2940 6.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
115 -7.0331 7.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
116 -6.2722 8.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
117 -4.7723 8.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
118 -4.0332 7.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
119 1 2 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
120 3 2 1 6 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
121 3 4 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
122 4 5 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
123 6 5 1 6 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
124 6 7 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
125 7 8 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
126 3 8 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
127 8 9 1 1 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
128 8 10 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
129 10 11 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
130 11 12 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
131 12 13 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
132 13 14 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
133 14 15 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
134 15 16 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
135 11 16 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
136 16 17 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
137 17 18 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
138 18 19 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
139 19 20 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
140 20 21 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
141 21 22 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
142 21 23 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
143 18 23 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
144 23 24 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
145 24 25 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
146 25 26 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
147 26 27 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
148 27 28 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
149 28 29 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
150 29 30 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
151 25 30 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
152 30 31 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
153 6 31 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
154 31 32 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
155 24 32 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
156 32 33 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
157 10 33 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
158 17 33 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
159 4 34 1 6 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
160 34 35 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
161 34 36 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
162 36 37 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
163 36 38 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
164 38 39 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
165 39 40 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
166 40 41 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
167 41 42 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
168 42 43 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
169 38 43 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
170 M END |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
171 > <mr_id> (2) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
172 8573 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
173 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
174 > <SMI> (2) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
175 CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35)N(C)C(=O)c9ccccc9 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
176 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
177 > <Cluster> (2) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
178 2 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
179 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
180 $$$$ |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
181 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
182 RDKit 2D |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
183 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
184 25 28 0 0 0 0 0 0 0 0999 V2000 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
185 -6.2193 5.8633 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
186 -5.1815 5.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
187 -3.8807 6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
188 -2.5835 5.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
189 -2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
190 -1.2907 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
191 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
192 -2.6111 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
193 -2.6111 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
194 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
195 -1.2907 -2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
196 -2.5870 -3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
197 -2.5835 -5.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
198 -3.8807 -6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
199 -5.1815 -5.2608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
200 -5.1852 -3.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
201 -3.8880 -3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
202 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
203 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
204 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
205 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
206 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
207 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
208 -3.8880 3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
209 -5.1852 3.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
210 1 2 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
211 2 3 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
212 3 4 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
213 4 5 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
214 5 6 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
215 6 7 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
216 7 8 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
217 8 9 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
218 9 10 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
219 10 11 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
220 11 12 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
221 12 13 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
222 13 14 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
223 14 15 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
224 15 16 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
225 16 17 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
226 12 17 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
227 10 18 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
228 18 19 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
229 19 20 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
230 20 21 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
231 21 22 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
232 22 23 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
233 7 23 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
234 18 23 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
235 5 24 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
236 24 25 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
237 2 25 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
238 M END |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
239 > <mr_id> (3) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
240 4027 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
241 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
242 > <SMI> (3) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
243 Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
244 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
245 > <Cluster> (3) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
246 28 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
247 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
248 $$$$ |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
249 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
250 RDKit 2D |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
251 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
252 26 28 0 0 1 0 0 0 0 0999 V2000 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
253 -1.2878 3.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
254 -2.3292 3.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
255 -3.6267 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
256 -4.9300 3.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
257 -4.9364 4.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
258 -3.6187 1.4919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
259 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
260 -2.3155 -0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
261 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
262 -0.9971 -3.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
263 -2.2935 -3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
264 -2.2878 -5.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
265 -3.5824 -6.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
266 -3.5736 -7.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
267 -2.2702 -8.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
268 -0.9756 -7.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
269 -0.9844 -6.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
270 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
271 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
272 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
273 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
274 2.1812 2.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
275 3.3556 2.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
276 1.3808 3.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
277 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
278 -1.0028 1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
279 1 2 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
280 3 2 1 1 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
281 3 4 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
282 4 5 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
283 3 6 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
284 6 7 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
285 7 8 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
286 8 9 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
287 9 10 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
288 10 11 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
289 11 12 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
290 12 13 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
291 13 14 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
292 14 15 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
293 15 16 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
294 16 17 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
295 12 17 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
296 9 18 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
297 18 19 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
298 19 20 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
299 20 21 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
300 21 22 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
301 22 23 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
302 22 24 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
303 21 25 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
304 18 25 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
305 25 26 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
306 7 26 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
307 M END |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
308 > <mr_id> (4) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
309 600 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
310 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
311 > <SMI> (4) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
312 CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
313 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
314 > <Cluster> (4) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
315 27 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
316 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
317 $$$$ |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
318 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
319 RDKit 2D |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
320 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
321 25 28 0 0 0 0 0 0 0 0999 V2000 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
322 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
323 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
324 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
325 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
326 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
327 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
328 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
329 -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
330 -2.7390 2.9810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
331 -4.2067 3.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
332 -4.9546 1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
333 -3.9492 0.8772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
334 -6.4469 1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
335 -7.4153 2.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
336 -8.8906 2.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
337 -9.3937 1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
338 -8.4213 0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
339 -6.9460 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
340 -4.8193 4.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
341 -4.0353 5.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
342 -4.7489 7.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
343 -6.2483 7.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
344 -6.8192 8.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
345 -7.0341 6.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
346 -6.3205 4.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
347 1 2 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
348 2 3 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
349 3 4 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
350 4 5 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
351 5 6 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
352 6 7 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
353 2 7 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
354 5 8 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
355 8 9 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
356 9 10 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
357 10 11 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
358 11 12 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
359 8 12 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
360 11 13 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
361 13 14 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
362 14 15 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
363 15 16 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
364 16 17 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
365 17 18 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
366 13 18 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
367 10 19 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
368 19 20 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
369 20 21 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
370 21 22 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
371 22 23 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
372 22 24 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
373 24 25 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
374 19 25 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
375 M END |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
376 > <mr_id> (5) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
377 8393 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
378 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
379 > <SMI> (5) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
380 Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
381 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
382 > <Cluster> (5) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
383 3 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
384 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
385 $$$$ |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
386 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
387 RDKit 2D |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
388 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
389 27 30 0 0 0 0 0 0 0 0999 V2000 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
390 3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
391 2.5973 -1.5031 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
392 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
393 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
394 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
395 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
396 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
397 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
398 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
399 -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
400 -2.7390 2.9810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
401 -4.2067 3.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
402 -4.9546 1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
403 -3.9492 0.8772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
404 -6.4469 1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
405 -7.4153 2.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
406 -8.8906 2.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
407 -9.3937 1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
408 -8.4213 0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
409 -6.9460 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
410 -4.8193 4.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
411 -4.0353 5.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
412 -4.7489 7.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
413 -6.2483 7.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
414 -6.8192 8.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
415 -7.0341 6.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
416 -6.3205 4.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
417 1 2 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
418 2 3 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
419 2 4 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
420 4 5 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
421 5 6 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
422 6 7 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
423 7 8 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
424 8 9 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
425 4 9 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
426 7 10 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
427 10 11 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
428 11 12 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
429 12 13 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
430 13 14 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
431 10 14 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
432 13 15 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
433 15 16 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
434 16 17 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
435 17 18 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
436 18 19 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
437 19 20 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
438 15 20 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
439 12 21 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
440 21 22 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
441 22 23 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
442 23 24 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
443 24 25 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
444 24 26 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
445 26 27 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
446 21 27 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
447 M END |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
448 > <mr_id> (6) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
449 3250 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
450 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
451 > <SMI> (6) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
452 CS(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
453 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
454 > <Cluster> (6) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
455 3 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
456 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
457 $$$$ |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
458 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
459 RDKit 2D |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
460 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
461 29 33 0 0 0 0 0 0 0 0999 V2000 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
462 -12.5295 0.6317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
463 -11.9608 1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
464 -12.5918 2.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
465 -10.4606 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
466 -9.6699 0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
467 -8.1707 0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
468 -7.4652 1.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
469 -8.2527 3.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
470 -9.7520 3.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
471 -5.9730 1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
472 -4.9669 0.8711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
473 -3.6168 1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
474 -3.7580 2.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
475 -5.2259 3.2843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
476 -2.6389 3.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
477 -1.1867 3.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
478 -0.1511 4.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
479 -0.5731 6.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
480 -2.0307 6.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
481 -3.0662 5.4154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
482 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
483 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
484 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
485 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
486 1.7138 -1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
487 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
488 1.7138 1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
489 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
490 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
491 1 2 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
492 2 3 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
493 2 4 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
494 4 5 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
495 5 6 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
496 6 7 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
497 7 8 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
498 8 9 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
499 4 9 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
500 7 10 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
501 10 11 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
502 11 12 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
503 12 13 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
504 13 14 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
505 10 14 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
506 13 15 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
507 15 16 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
508 16 17 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
509 17 18 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
510 18 19 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
511 19 20 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
512 15 20 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
513 12 21 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
514 21 22 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
515 22 23 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
516 23 24 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
517 24 25 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
518 25 26 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
519 26 27 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
520 27 28 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
521 24 28 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
522 28 29 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
523 21 29 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
524 M END |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
525 > <mr_id> (7) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
526 4347423 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
527 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
528 > <SMI> (7) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
529 NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccccn3)c4ccc5OCOc5c4 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
530 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
531 > <Cluster> (7) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
532 26 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
533 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
534 $$$$ |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
535 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
536 RDKit 2D |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
537 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
538 32 34 0 0 0 0 0 0 0 0999 V2000 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
539 3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
540 2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
541 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
542 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
543 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
544 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
545 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
546 -0.0031 3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
547 -1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
548 -1.3092 5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
549 -2.6108 5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
550 -3.9073 5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
551 -5.2112 5.9836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
552 -6.5072 5.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
553 -6.5010 4.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
554 -7.8111 5.9701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
555 -9.1072 5.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
556 -10.4114 5.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
557 -11.7053 5.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
558 -11.6949 3.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
559 -12.7299 3.0882 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
560 -10.3907 2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
561 -9.0969 3.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
562 -10.3803 1.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
563 -11.4150 0.8457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
564 -9.3367 0.8611 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
565 -10.3714 0.2536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
566 -3.9021 3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
567 -2.6005 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
568 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
569 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
570 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
571 1 2 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
572 2 3 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
573 3 4 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
574 3 5 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
575 5 6 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
576 6 7 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
577 7 8 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
578 8 9 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
579 9 10 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
580 10 11 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
581 11 12 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
582 12 13 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
583 13 14 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
584 14 15 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
585 14 16 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
586 16 17 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
587 17 18 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
588 18 19 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
589 19 20 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
590 20 21 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
591 20 22 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
592 22 23 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
593 17 23 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
594 22 24 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
595 24 25 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
596 24 26 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
597 24 27 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
598 12 28 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
599 28 29 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
600 9 29 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
601 7 30 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
602 30 31 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
603 31 32 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
604 5 32 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
605 M END |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
606 > <mr_id> (8) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
607 4255941 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
608 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
609 > <SMI> (8) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
610 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
611 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
612 > <Cluster> (8) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
613 25 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
614 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
615 $$$$ |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
616 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
617 RDKit 2D |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
618 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
619 35 42 0 0 1 0 0 0 0 0999 V2000 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
620 -1.9455 5.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
621 -2.5513 4.8029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
622 -1.8100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
623 -0.2400 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
624 0.5000 2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
625 -1.0600 2.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
626 -1.8300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
627 -3.0300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
628 -2.6500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
629 -4.1471 2.2892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
630 -4.7748 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
631 -0.9800 -0.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
632 -2.1300 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
633 -3.3200 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
634 -4.5500 -1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
635 -4.5800 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
636 -3.3400 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
637 -2.1300 -2.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
638 0.2400 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
639 1.4300 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
640 1.7600 -4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
641 3.2600 -5.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
642 3.8500 -3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
643 4.9971 -3.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
644 2.6600 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
645 2.6800 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
646 3.7900 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
647 4.9600 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
648 4.9600 2.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
649 3.8100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
650 2.6400 2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
651 2.6400 1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
652 1.4900 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
653 1.4500 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
654 0.2400 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
655 1 2 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
656 3 2 1 6 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
657 3 4 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
658 5 4 1 6 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
659 5 6 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
660 6 7 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
661 7 8 1 1 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
662 7 9 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
663 3 9 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
664 9 10 1 6 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
665 10 11 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
666 7 12 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
667 12 13 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
668 13 14 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
669 14 15 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
670 15 16 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
671 16 17 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
672 17 18 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
673 13 18 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
674 18 19 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
675 19 20 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
676 20 21 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
677 21 22 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
678 22 23 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
679 23 24 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
680 23 25 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
681 20 25 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
682 25 26 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
683 26 27 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
684 27 28 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
685 28 29 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
686 29 30 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
687 30 31 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
688 31 32 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
689 27 32 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
690 32 33 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
691 5 33 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
692 33 34 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
693 26 34 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
694 34 35 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
695 12 35 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
696 19 35 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
697 M END |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
698 > <mr_id> (9) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
699 66 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
700 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
701 > <SMI> (9) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
702 CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
703 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
704 > <Cluster> (9) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
705 2 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
706 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
707 $$$$ |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
708 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
709 RDKit 2D |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
710 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
711 32 35 0 0 1 0 0 0 0 0999 V2000 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
712 7.1381 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
713 6.0456 -2.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
714 4.7409 -1.9129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
715 3.6552 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
716 2.1855 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
717 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
718 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
719 3.7889 0.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
720 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
721 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
722 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
723 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
724 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
725 -3.3560 -1.3452 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
726 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
727 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
728 4.2542 -4.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
729 3.6559 -5.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
730 5.7448 -4.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
731 6.7580 -5.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
732 6.3978 -6.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
733 8.2231 -4.9012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
734 9.2380 -6.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
735 10.7032 -5.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
736 11.0634 -4.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
737 11.7181 -6.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
738 13.1833 -6.4620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
739 14.1993 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
740 15.6630 -7.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
741 16.1108 -5.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
742 15.0949 -4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
743 13.6312 -5.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
744 1 2 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
745 2 3 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
746 3 4 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
747 4 5 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
748 5 6 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
749 6 7 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
750 7 8 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
751 7 9 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
752 9 10 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
753 10 11 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
754 11 12 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
755 12 13 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
756 13 14 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
757 13 15 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
758 15 16 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
759 6 16 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
760 10 16 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
761 4 17 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
762 17 18 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
763 17 19 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
764 2 19 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
765 19 20 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
766 20 21 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
767 20 22 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
768 22 23 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
769 23 24 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
770 24 25 1 6 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
771 24 26 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
772 26 27 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
773 27 28 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
774 28 29 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
775 29 30 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
776 30 31 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
777 31 32 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
778 27 32 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
779 M END |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
780 > <mr_id> (10) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
781 4362206 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
782 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
783 > <SMI> (10) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
784 Cc1[nH]c(/C=C/2\C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
785 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
786 > <Cluster> (10) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
787 24 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
788 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
789 $$$$ |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
790 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
791 RDKit 2D |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
792 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
793 33 37 0 0 0 0 0 0 0 0999 V2000 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
794 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
795 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
796 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
797 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
798 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
799 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
800 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
801 -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
802 -2.6012 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
803 -3.9015 3.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
804 -3.9069 5.2492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
805 -5.2089 5.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
806 -5.3543 7.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
807 -6.8231 7.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
808 -7.3167 8.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
809 -7.5665 6.4774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
810 -6.5572 5.3678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
811 -5.1993 2.9963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
812 -5.1969 1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
813 -6.4939 0.7411 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
814 -6.4894 -0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
815 -7.7846 -1.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
816 -7.7770 -3.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
817 -6.4742 -3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
818 -6.4636 -5.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
819 -5.1590 -6.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
820 -4.1238 -5.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
821 -5.1483 -7.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
822 -4.3923 -8.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
823 -5.8923 -8.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
824 -5.1790 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
825 -5.1866 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
826 -3.8967 0.7484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
827 1 2 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
828 2 3 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
829 3 4 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
830 4 5 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
831 5 6 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
832 6 7 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
833 2 7 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
834 5 8 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
835 8 9 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
836 9 10 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
837 10 11 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
838 11 12 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
839 12 13 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
840 13 14 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
841 14 15 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
842 14 16 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
843 16 17 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
844 12 17 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
845 10 18 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
846 18 19 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
847 19 20 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
848 20 21 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
849 21 22 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
850 22 23 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
851 23 24 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
852 24 25 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
853 25 26 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
854 26 27 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
855 26 28 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
856 28 29 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
857 29 30 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
858 28 30 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
859 24 31 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
860 31 32 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
861 21 32 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
862 19 33 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
863 8 33 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
864 M END |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
865 > <mr_id> (11) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
866 4270681 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
867 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
868 > <SMI> (11) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
869 CN1CCN(CC1)c2cc(Nc3cc(C)n[nH]3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
870 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
871 > <Cluster> (11) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
872 23 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
873 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
874 $$$$ |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
875 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
876 RDKit 2D |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
877 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
878 28 31 0 0 0 0 0 0 0 0999 V2000 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
879 -3.8915 7.2028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
880 -3.8958 6.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
881 -2.5995 5.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
882 -2.6050 3.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
883 -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
884 -3.9091 1.5019 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
885 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
886 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
887 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
888 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
889 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
890 1.2964 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
891 2.5942 -3.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
892 3.6345 -3.1520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
893 2.5918 -5.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
894 1.2915 -5.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
895 -0.0063 -5.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
896 -0.0038 -3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
897 -1.0421 -3.1443 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
898 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
899 3.6321 -1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
900 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
901 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
902 0.0000 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
903 -1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
904 -5.2030 3.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
905 -6.2444 3.1613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
906 -5.1976 5.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
907 1 2 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
908 2 3 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
909 3 4 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
910 4 5 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
911 5 6 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
912 6 7 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
913 7 8 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
914 8 9 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
915 9 10 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
916 10 11 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
917 11 12 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
918 12 13 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
919 13 14 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
920 13 15 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
921 15 16 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
922 16 17 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
923 17 18 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
924 12 18 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
925 18 19 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
926 11 20 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
927 20 21 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
928 20 22 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
929 22 23 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
930 23 24 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
931 10 24 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
932 24 25 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
933 7 25 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
934 5 26 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
935 26 27 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
936 26 28 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
937 2 28 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
938 M END |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
939 > <mr_id> (12) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
940 13932 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
941 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
942 > <SMI> (12) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
943 Fc1ccc(Sc2ccc3c(c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
944 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
945 > <Cluster> (12) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
946 22 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
947 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
948 $$$$ |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
949 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
950 RDKit 2D |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
951 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
952 30 33 0 0 0 0 0 0 0 0999 V2000 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
953 -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
954 -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
955 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
956 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
957 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
958 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
959 1.2995 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
960 2.6003 3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
961 3.8969 2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
962 5.1985 3.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
963 5.2037 5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
964 6.2450 5.8341 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
965 3.9072 5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
966 2.6056 5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
967 1.5685 5.8503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
968 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
969 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
970 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
971 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
972 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
973 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
974 -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
975 -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
976 -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
977 -5.2047 -5.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
978 -6.5036 -6.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
979 -7.8028 -5.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
980 -8.8419 -5.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
981 -7.8030 -3.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
982 -6.5041 -3.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
983 1 2 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
984 2 3 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
985 3 4 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
986 4 5 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
987 5 6 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
988 6 7 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
989 7 8 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
990 8 9 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
991 9 10 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
992 10 11 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
993 11 12 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
994 11 13 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
995 13 14 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
996 8 14 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
997 14 15 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
998 6 16 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
999 16 17 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1000 17 18 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1001 18 19 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1002 5 19 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1003 19 20 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1004 20 21 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1005 3 21 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1006 21 22 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1007 22 23 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1008 23 24 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1009 24 25 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1010 25 26 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1011 26 27 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1012 27 28 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1013 27 29 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1014 29 30 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1015 24 30 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1016 M END |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1017 > <mr_id> (13) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1018 13669 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1019 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1020 > <SMI> (13) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1021 COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1022 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1023 > <Cluster> (13) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1024 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1025 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1026 $$$$ |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1027 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1028 RDKit 2D |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1029 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1030 28 31 0 0 0 0 0 0 0 0999 V2000 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1031 -7.2684 9.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1032 -6.2336 10.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1033 -6.2447 11.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1034 -4.9512 12.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1035 -3.6467 12.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1036 -2.6119 12.6100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1037 -3.6355 10.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1038 -2.3318 9.7589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1039 -2.3229 8.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1040 -3.3587 7.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1041 -1.0191 7.5146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1042 -1.0102 6.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1043 0.2918 5.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1044 0.2976 3.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1045 -0.9982 3.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1046 -2.3004 3.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1047 -2.3063 5.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1048 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1049 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1050 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1051 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1052 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1053 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1054 2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1055 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1056 2.0825 2.3453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1057 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1058 -4.9291 9.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1059 1 2 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1060 2 3 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1061 3 4 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1062 4 5 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1063 5 6 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1064 5 7 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1065 7 8 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1066 8 9 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1067 9 10 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1068 9 11 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1069 11 12 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1070 12 13 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1071 13 14 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1072 14 15 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1073 15 16 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1074 16 17 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1075 12 17 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1076 15 18 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1077 18 19 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1078 19 20 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1079 20 21 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1080 21 22 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1081 22 23 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1082 23 24 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1083 24 25 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1084 25 26 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1085 25 27 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1086 18 27 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1087 22 27 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1088 7 28 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1089 2 28 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1090 M END |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1091 > <mr_id> (14) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1092 4343227 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1093 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1094 > <SMI> (14) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1095 Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)c3cccc4[nH]nc(N)c34)c1 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1096 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1097 > <Cluster> (14) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1098 21 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1099 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1100 $$$$ |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1101 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1102 RDKit 2D |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1103 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1104 28 31 0 0 0 0 0 0 0 0999 V2000 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1105 0.9024 -2.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1106 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1107 2.8923 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1108 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1109 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1110 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1111 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1112 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1113 -3.6217 1.4865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1114 -4.9153 0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1115 -4.9050 -0.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1116 -6.2216 1.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1117 -6.2319 2.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1118 -7.5360 3.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1119 -8.8299 2.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1120 -8.8197 1.4467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1121 -7.5156 0.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1122 -7.5085 -0.7952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1123 -8.8042 -1.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1124 -8.7971 -3.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1125 -10.0910 -3.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1126 -10.0809 -5.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1127 -8.7768 -6.0534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1128 -7.4829 -5.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1129 -7.4930 -3.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1130 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1131 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1132 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1133 1 2 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1134 2 3 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1135 2 4 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1136 4 5 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1137 5 6 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1138 6 7 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1139 7 8 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1140 8 9 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1141 9 10 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1142 10 11 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1143 10 12 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1144 12 13 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1145 13 14 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1146 14 15 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1147 15 16 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1148 16 17 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1149 12 17 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1150 17 18 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1151 18 19 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1152 19 20 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1153 20 21 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1154 21 22 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1155 22 23 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1156 23 24 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1157 24 25 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1158 20 25 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1159 8 26 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1160 26 27 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1161 27 28 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1162 6 28 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1163 2 28 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1164 M END |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1165 > <mr_id> (15) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1166 4309480 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1167 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1168 > <SMI> (15) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1169 CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc21 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1170 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1171 > <Cluster> (15) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1172 20 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1173 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1174 $$$$ |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1175 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1176 RDKit 2D |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1177 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1178 38 41 0 0 0 0 0 0 0 0999 V2000 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1179 2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1180 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1181 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1182 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1183 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1184 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1185 -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1186 -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1187 -3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1188 -5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1189 -6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1190 -7.7907 -1.5158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1191 -9.0920 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1192 -9.0940 0.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1193 -10.3907 -1.5203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1194 -11.6919 -0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1195 -12.9910 -1.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1196 -14.2901 -0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1197 -14.2901 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1198 -15.5883 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1199 -15.5861 2.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1200 -16.8826 3.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1201 -16.8774 5.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1202 -18.1730 5.9936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1203 -18.1671 7.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1204 -15.5758 5.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1205 -14.2793 5.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1206 -14.2845 3.7271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1207 -12.9910 1.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1208 -11.6920 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1209 -6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1210 -5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1211 -5.2060 2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1212 -6.2469 3.5887 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1213 -4.1686 3.5950 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1214 -5.2096 4.1917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1215 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1216 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1217 1 2 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1218 2 3 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1219 3 4 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1220 4 5 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1221 5 6 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1222 6 7 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1223 7 8 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1224 8 9 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1225 9 10 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1226 10 11 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1227 11 12 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1228 12 13 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1229 13 14 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1230 13 15 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1231 15 16 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1232 16 17 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1233 17 18 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1234 18 19 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1235 19 20 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1236 20 21 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1237 21 22 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1238 22 23 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1239 23 24 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1240 24 25 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1241 23 26 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1242 26 27 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1243 27 28 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1244 21 28 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1245 19 29 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1246 29 30 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1247 16 30 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1248 11 31 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1249 31 32 2 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1250 8 32 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1251 32 33 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1252 33 34 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1253 33 35 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1254 33 36 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1255 6 37 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1256 37 38 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1257 3 38 1 0 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1258 M END |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1259 > <mr_id> (16) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1260 4210240 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1261 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1262 > <SMI> (16) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1263 CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1264 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1265 > <Cluster> (16) |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1266 19 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1267 |
ad2b25cca758
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruenin |