| Previous changeset 11:49d21d05f77c (2020-03-25) Next changeset 13:3ecaa9634126 (2020-07-28) |
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Commit message:
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit cda909c5e0b88fa3d12abe43fc72b8dd0729417a" |
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modified:
macros.xml ob_filter.py |
| b |
| diff -r 49d21d05f77c -r 5b66a1684f18 macros.xml --- a/macros.xml Wed Mar 25 16:48:55 2020 -0400 +++ b/macros.xml Thu Apr 09 10:09:07 2020 -0400 |
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| @@ -1,5 +1,5 @@ <macros> - <token name="@VERSION@">2.4.2.1</token> + <token name="@VERSION@">2.4.2.2</token> <xml name="requirements"> <requirements> |
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| diff -r 49d21d05f77c -r 5b66a1684f18 ob_filter.py --- a/ob_filter.py Wed Mar 25 16:48:55 2020 -0400 +++ b/ob_filter.py Thu Apr 09 10:09:07 2020 -0400 |
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| @@ -40,7 +40,7 @@ for mol in pybel.readfile('sdf', args.input): for key, elem in filters.items(): # map the short description to the larger metadata names stored in the sdf file - property = cheminfolib.ColumnNames[key] + property = cheminfolib.ColumnNames.get(key, key) min = elem[0] max = elem[1] if float(mol.data[property]) >= float(min) and float(mol.data[property]) <= float(max): @@ -113,7 +113,7 @@ # Check if the sdf file contains all of the required metadata to invoke the precalculation filtering mol = next(pybel.readfile('sdf', args.input)) for key, elem in filters.items(): - property = cheminfolib.ColumnNames[key] + property = cheminfolib.ColumnNames.get(key, key) if not property in mol.data: break else: |