# HG changeset patch # User bgruening # Date 1586440490 0 # Node ID 886c3e81ce7a642c7387787fc746a128526d0fea # Parent e185dfd1dfea676eed4f400fb03e659eff22874d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit cda909c5e0b88fa3d12abe43fc72b8dd0729417a" diff -r e185dfd1dfea -r 886c3e81ce7a macros.xml --- a/macros.xml Wed Mar 25 20:38:05 2020 +0000 +++ b/macros.xml Thu Apr 09 13:54:50 2020 +0000 @@ -1,5 +1,5 @@ - 2.4.2.1 + 2.4.2.2 diff -r e185dfd1dfea -r 886c3e81ce7a ob_filter.py --- a/ob_filter.py Wed Mar 25 20:38:05 2020 +0000 +++ b/ob_filter.py Thu Apr 09 13:54:50 2020 +0000 @@ -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: