Mercurial > repos > bgruening > openbabel_remduplicates

annotate test-data/ob_prepare_ligands1.mol2 @ 8:e289f65f6b91 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
author bgruening
date Fri, 10 May 2019 08:16:21 -0400
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e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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1 @<TRIPOS>MOLECULE
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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2 *****
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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3 42 46 0 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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4 SMALL
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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5 GASTEIGER
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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7 @<TRIPOS>ATOM
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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8 1 O -8.6396 0.9568 0.0000 O.3 1 UNL1 -0.5067
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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9 2 C -7.6023 1.5602 0.0000 C.ar 1 UNL1 0.1175
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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10 3 C -7.6071 3.0602 0.0000 C.ar 1 UNL1 -0.0201
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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11 4 C -6.3104 3.8143 0.0000 C.ar 1 UNL1 -0.0576
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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12 5 C -5.0090 3.0685 0.0000 C.ar 1 UNL1 -0.0508
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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13 6 C -5.0040 1.5682 0.0000 C.ar 1 UNL1 0.0226
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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14 7 C -6.3008 0.8143 0.0000 C.ar 1 UNL1 -0.0095
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15 8 C -3.7006 0.8244 0.0000 C.ar 1 UNL1 0.1627
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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16 9 N -3.7006 -0.6045 0.0000 N.ar 1 UNL1 -0.2088
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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17 10 C -2.4915 -1.3190 0.0000 C.ar 1 UNL1 0.1687
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18 11 N -2.5059 -2.8197 0.0000 N.pl3 1 UNL1 -0.3078
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19 12 C -1.2156 -3.5847 0.0000 C.3 1 UNL1 0.0371
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20 13 C -1.2329 -5.0846 0.0000 C.3 1 UNL1 0.0634
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21 14 O -2.5404 -5.8196 0.0000 O.3 1 UNL1 -0.3767
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22 15 C -3.8308 -5.0547 0.0000 C.3 1 UNL1 0.0634
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23 16 C -3.8135 -3.5548 0.0000 C.3 1 UNL1 0.0371
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24 17 C -1.2274 -0.6045 0.0000 C.ar 1 UNL1 0.1961
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25 18 O 0.0000 -1.3190 0.0000 O.2 1 UNL1 -0.4317
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26 19 C 1.2274 -0.6045 0.0000 C.ar 1 UNL1 0.2301
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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27 20 N 2.4732 -1.3190 0.0000 N.ar 1 UNL1 -0.2204
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28 21 C 3.7372 -0.6045 0.0000 C.ar 1 UNL1 0.0314
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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29 22 C 3.7372 0.8244 0.0000 C.ar 1 UNL1 -0.0427
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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30 23 C 2.4732 1.5389 0.0000 C.ar 1 UNL1 -0.0459
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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31 24 C 1.2274 0.8244 0.0000 C.ar 1 UNL1 0.0660
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32 25 C -1.2274 0.8244 0.0000 C.ar 1 UNL1 0.1241
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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33 26 N -2.4915 1.5389 0.0000 N.ar 1 UNL1 -0.2233
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34 27 H -9.4526 1.4227 0.0000 H 1 UNL1 0.2921
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35 28 H -8.5025 3.5734 0.0000 H 1 UNL1 0.0654
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36 29 H -6.3137 4.8463 0.0000 H 1 UNL1 0.0619
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37 30 H -4.1170 3.5874 0.0000 H 1 UNL1 0.0625
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38 31 H -6.2976 -0.2177 0.0000 H 1 UNL1 0.0661
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39 32 H -0.2828 -3.0604 0.0000 H 1 UNL1 0.0487
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40 33 H -0.2952 -4.1304 0.0000 H 1 UNL1 0.0487
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41 34 H -0.3125 -5.6302 0.0000 H 1 UNL1 0.0575
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42 35 H -1.2452 -6.1545 0.0000 H 1 UNL1 0.0575
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43 36 H -4.7635 -5.5790 0.0000 H 1 UNL1 0.0575
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44 37 H -4.7512 -4.5091 0.0000 H 1 UNL1 0.0575
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45 38 H -4.7339 -3.0092 0.0000 H 1 UNL1 0.0487
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46 39 H -3.8012 -2.4849 0.0000 H 1 UNL1 0.0487
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47 40 H 4.6286 -1.1246 0.0000 H 1 UNL1 0.0831
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48 41 H 4.6286 1.3445 0.0000 H 1 UNL1 0.0633
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49 42 H 2.4700 2.5709 0.0000 H 1 UNL1 0.0626
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50 @<TRIPOS>BOND
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e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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parents:
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81 31 1 27 1
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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parents:
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82 32 3 28 1
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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parents:
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83 33 4 29 1
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
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84 34 5 30 1
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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parents:
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85 35 7 31 1
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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parents:
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86 36 12 32 1
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
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87 37 12 33 1
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
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88 38 13 34 1
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
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89 39 13 35 1
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
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90 40 15 36 1
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
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91 41 15 37 1
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
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92 42 16 38 1
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
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93 43 16 39 1
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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94 44 21 40 1
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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parents:
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95 45 22 41 1
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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96 46 23 42 1