Mercurial > repos > bgruening > openbabel_svg_depiction
annotate test-data/ob_convert_on_CID2244.pdb @ 9:3ec5e9a716ac draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
author | bgruening |
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date | Thu, 22 Aug 2019 10:22:59 -0400 |
parents | 88f229c63734 |
children | d3b48303045b |
rev | line source |
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0
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
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1 COMPND 2244 |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
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2 AUTHOR GENERATED BY OPEN BABEL 2.3.90 |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
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3 HETATM 1 O UNL 1 3.732 -0.060 0.000 1.00 0.00 O |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
diff
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4 HETATM 2 O UNL 1 6.330 1.440 0.000 1.00 0.00 O |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
diff
changeset
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5 HETATM 3 O UNL 1 4.598 1.440 0.000 1.00 0.00 O |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
diff
changeset
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6 HETATM 4 O UNL 1 2.866 -1.560 0.000 1.00 0.00 O |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
diff
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7 HETATM 5 C UNL 1 4.598 -0.560 0.000 1.00 0.00 C |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
diff
changeset
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8 HETATM 6 C UNL 1 5.464 -0.060 0.000 1.00 0.00 C |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
diff
changeset
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9 HETATM 7 C UNL 1 4.598 -1.560 0.000 1.00 0.00 C |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
diff
changeset
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10 HETATM 8 C UNL 1 6.330 -0.560 0.000 1.00 0.00 C |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
diff
changeset
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11 HETATM 9 C UNL 1 5.464 -2.060 0.000 1.00 0.00 C |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
diff
changeset
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12 HETATM 10 C UNL 1 6.330 -1.560 0.000 1.00 0.00 C |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
diff
changeset
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13 HETATM 11 C UNL 1 5.464 0.940 0.000 1.00 0.00 C |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
diff
changeset
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14 HETATM 12 C UNL 1 2.866 -0.560 0.000 1.00 0.00 C |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
diff
changeset
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15 HETATM 13 C UNL 1 2.000 -0.060 0.000 1.00 0.00 C |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
diff
changeset
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16 HETATM 14 H UNL 1 4.061 -1.870 0.000 1.00 0.00 H |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
diff
changeset
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17 HETATM 15 H UNL 1 6.867 -0.250 0.000 1.00 0.00 H |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
diff
changeset
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18 HETATM 16 H UNL 1 5.464 -2.680 0.000 1.00 0.00 H |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
diff
changeset
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19 HETATM 17 H UNL 1 6.867 -1.870 0.000 1.00 0.00 H |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
diff
changeset
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20 HETATM 18 H UNL 1 2.310 0.477 0.000 1.00 0.00 H |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
diff
changeset
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21 HETATM 19 H UNL 1 1.463 0.250 0.000 1.00 0.00 H |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
diff
changeset
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22 HETATM 20 H UNL 1 1.690 -0.597 0.000 1.00 0.00 H |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
diff
changeset
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23 HETATM 21 H UNL 1 6.330 2.060 0.000 1.00 0.00 H |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
diff
changeset
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24 CONECT 1 5 12 |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
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25 CONECT 2 11 21 |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
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26 CONECT 3 11 |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
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27 CONECT 4 12 |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
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28 CONECT 5 1 6 7 |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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29 CONECT 6 5 8 11 |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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30 CONECT 7 5 9 14 |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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31 CONECT 8 6 10 15 |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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32 CONECT 9 7 10 16 |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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33 CONECT 10 8 9 17 |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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34 CONECT 11 2 3 6 |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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35 CONECT 12 1 4 13 |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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36 CONECT 13 12 18 19 20 |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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37 CONECT 14 7 |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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38 CONECT 15 8 |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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39 CONECT 16 9 |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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40 CONECT 17 10 |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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41 CONECT 18 13 |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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42 CONECT 19 13 |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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43 CONECT 20 13 |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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44 CONECT 21 2 |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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45 MASTER 0 0 0 0 0 0 0 0 21 0 21 0 |
88f229c63734
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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46 END |