Mercurial > repos > bgruening > openbabel_obgrep
diff test-data/ob_convert_on_CID2244.pdb @ 11:78640d0127ce draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
| author | bgruening |
|---|---|
| date | Tue, 28 Jul 2020 08:36:19 -0400 |
| parents | b0311f002a5f |
| children |
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--- a/test-data/ob_convert_on_CID2244.pdb Thu Apr 09 10:05:05 2020 -0400 +++ b/test-data/ob_convert_on_CID2244.pdb Tue Jul 28 08:36:19 2020 -0400 @@ -1,5 +1,5 @@ COMPND 2244 -AUTHOR GENERATED BY OPEN BABEL 2.3.90 +AUTHOR GENERATED BY OPEN BABEL 3.1.0 HETATM 1 O UNL 1 3.732 -0.060 0.000 1.00 0.00 O HETATM 2 O UNL 1 6.330 1.440 0.000 1.00 0.00 O HETATM 3 O UNL 1 4.598 1.440 0.000 1.00 0.00 O @@ -23,16 +23,16 @@ HETATM 21 H UNL 1 6.330 2.060 0.000 1.00 0.00 H CONECT 1 5 12 CONECT 2 11 21 -CONECT 3 11 -CONECT 4 12 -CONECT 5 1 6 7 -CONECT 6 5 8 11 -CONECT 7 5 9 14 -CONECT 8 6 10 15 -CONECT 9 7 10 16 -CONECT 10 8 9 17 -CONECT 11 2 3 6 -CONECT 12 1 4 13 +CONECT 3 11 11 +CONECT 4 12 12 +CONECT 5 1 6 7 7 +CONECT 6 5 8 8 11 +CONECT 7 5 5 9 14 +CONECT 8 6 6 10 15 +CONECT 9 7 10 10 16 +CONECT 10 8 9 9 17 +CONECT 11 2 3 3 6 +CONECT 12 1 4 4 13 CONECT 13 12 18 19 20 CONECT 14 7 CONECT 15 8