Mercurial > repos > bgruening > sucos_max_score
annotate test-data/split_4.sdf @ 7:9b48456a96fe draft default tip
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit 05dc325ce687441e5d3bdbdedcc0e3529cd5e070"
author | bgruening |
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date | Wed, 14 Apr 2021 09:30:28 +0000 |
parents | bb5365381c8f |
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rev | line source |
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0
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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changeset
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1 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
2 RDKit 3D |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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3 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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4 22 25 0 0 0 0 0 0 0 0999 V2000 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
5 23.9890 11.5960 18.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
6 25.3210 11.4640 18.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
7 25.6630 11.0960 20.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
8 24.6490 10.8840 21.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
9 23.3190 11.0270 20.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
10 22.9880 11.3810 19.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
11 22.2440 10.8070 21.7330 C 0 0 2 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
12 20.8520 10.8680 21.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
13 19.8540 10.6460 22.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
14 20.0450 11.6270 23.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
15 20.9870 12.6610 22.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
16 22.3270 11.9770 22.7910 C 0 0 1 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
17 22.7770 11.3400 23.9760 O 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
18 22.7260 10.0020 23.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
19 22.4730 9.6360 22.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
20 22.9310 9.1250 24.7980 N 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
21 27.0780 10.9870 20.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
22 27.5170 9.9760 21.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
23 28.7840 9.9640 21.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
24 29.6370 10.8810 21.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
25 29.2680 11.8600 20.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
26 28.0170 11.9450 20.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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changeset
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27 2 1 2 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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28 3 2 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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changeset
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29 4 3 2 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
30 5 4 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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31 6 5 2 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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32 6 1 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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33 7 5 1 6 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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34 8 7 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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35 9 8 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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36 10 9 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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37 11 10 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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38 12 11 1 1 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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39 12 7 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
40 13 12 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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41 14 13 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
42 15 7 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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43 15 14 2 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
44 16 14 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
45 17 3 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
46 18 17 2 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
47 19 18 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
48 20 19 2 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
49 21 20 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
50 22 17 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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51 22 21 2 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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52 M END |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
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53 $$$$ |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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54 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
55 RDKit 3D |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
56 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
57 19 21 0 0 0 0 0 0 0 0999 V2000 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
58 18.6790 10.8940 21.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
59 21.8760 9.6220 22.6190 N 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
60 19.3450 9.6270 21.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
61 22.4790 11.8080 24.2920 S 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
62 19.5140 11.7630 22.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
63 22.7100 9.2150 24.7670 N 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
64 20.5550 9.7530 20.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
65 22.8590 10.7120 20.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
66 24.1020 10.1890 21.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
67 25.2620 10.3730 20.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
68 22.8630 11.5080 19.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
69 21.5800 10.5280 21.4490 C 0 0 2 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
70 20.9500 11.9060 21.9290 C 0 0 2 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
71 21.9600 12.7150 22.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
72 22.3230 10.0930 23.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
73 24.0040 11.6730 18.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
74 25.2010 11.1170 19.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
75 21.7570 12.0240 18.8700 F 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
76 26.3200 11.2980 18.4090 F 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
77 3 1 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
78 5 1 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
79 7 3 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
80 9 8 2 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
81 10 9 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
82 11 8 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
83 12 7 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
84 12 8 1 6 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
85 12 2 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
86 13 12 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
87 13 5 1 1 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
88 14 13 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
89 14 4 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
90 15 6 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
91 15 2 2 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
92 15 4 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
93 16 11 2 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
94 17 10 2 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
95 17 16 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
96 18 11 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
97 19 17 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
98 M END |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
99 $$$$ |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
100 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
101 RDKit 3D |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
102 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
103 16 17 0 0 0 0 0 0 0 0999 V2000 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
104 20.6950 9.9560 20.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
105 22.2050 9.8930 22.6900 N 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
106 23.0060 12.0970 24.2220 S 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
107 21.8910 10.6980 21.5060 C 0 0 2 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
108 22.8690 9.5480 24.8150 N 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
109 21.4800 12.1250 21.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
110 22.5630 12.8770 22.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
111 22.6270 10.3910 23.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
112 23.1060 10.7640 20.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
113 24.3720 10.2320 20.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
114 25.4690 10.3640 20.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
115 25.3420 11.0350 18.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
116 24.1030 11.5640 18.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
117 23.0130 11.4340 19.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
118 21.8840 12.0230 18.8800 F 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
119 26.4280 11.2380 18.0020 F 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
120 4 1 1 6 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
121 4 2 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
122 6 4 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
123 7 6 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
124 7 3 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
125 8 5 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
126 8 2 2 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
127 8 3 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
128 9 4 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
129 10 9 2 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
130 11 10 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
131 12 11 2 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
132 13 12 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
133 14 9 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
134 14 13 2 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
135 15 14 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
136 16 12 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
137 M END |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
138 $$$$ |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
139 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
140 RDKit 3D |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
141 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
142 11 12 0 0 0 0 0 0 0 0999 V2000 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
143 23.8920 10.9750 19.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
144 23.1430 9.6540 19.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
145 23.7820 11.7530 20.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
146 21.6770 9.8870 20.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
147 22.1750 12.7870 22.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
148 22.3660 10.1400 23.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
149 22.3180 11.9530 21.3510 C 0 0 2 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
150 21.5250 10.6490 21.4640 C 0 0 2 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
151 22.7380 9.3100 24.6900 N 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
152 21.9210 9.6990 22.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
153 22.5620 11.8400 24.1130 S 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
154 2 1 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
155 3 1 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
156 4 2 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
157 7 3 1 1 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
158 7 5 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
159 8 4 1 6 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
160 8 7 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
161 9 6 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
162 10 8 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
163 10 6 2 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
164 11 6 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
165 11 5 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
166 M END |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
167 $$$$ |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
168 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
169 RDKit 3D |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
170 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
171 18 20 0 0 0 0 0 0 0 0999 V2000 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
172 28.6970 10.5240 20.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
173 27.9220 11.6800 20.9560 N 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
174 28.7880 12.6650 21.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
175 27.0810 12.2010 19.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
176 27.4190 13.2930 19.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
177 26.6450 13.8320 18.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
178 25.4810 13.2870 17.9980 N 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
179 25.0290 12.1840 18.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
180 23.7860 11.6150 18.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
181 23.3430 10.5040 18.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
182 24.1080 9.9180 19.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
183 25.3250 10.4360 20.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
184 25.8200 11.5870 19.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
185 27.1160 14.9710 17.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
186 27.3480 16.1150 18.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
187 27.6660 17.2890 17.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
188 26.8670 16.9430 16.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
189 26.3130 15.5200 16.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
190 2 1 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
191 3 2 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
192 4 2 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
193 5 4 2 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
194 6 5 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
195 7 6 2 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
196 8 7 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
197 9 8 2 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
198 10 9 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
199 11 10 2 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
200 12 11 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
201 13 12 2 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
202 13 8 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
203 13 4 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
204 14 6 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
205 15 14 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
206 16 15 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
207 17 16 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
208 18 14 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
209 18 17 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
210 M END |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
211 $$$$ |