Mercurial > repos > bgruening > openbabel_remions

comparison test-data/ob_prepare_ligands1.mol2 @ 8:cc8ca507174f 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 08:55:49 -0400
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7:04da8dc033e1 8:cc8ca507174f
1 @<TRIPOS>MOLECULE
2 *****
3 42 46 0 0 0
4 SMALL
5 GASTEIGER
6
7 @<TRIPOS>ATOM
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13 6 C -5.0040 1.5682 0.0000 C.ar 1 UNL1 0.0226
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39 32 H -0.2828 -3.0604 0.0000 H 1 UNL1 0.0487
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49 42 H 2.4700 2.5709 0.0000 H 1 UNL1 0.0626
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