Mercurial > repos > bgruening > openbabel_remduplicates
diff ob_filter.py @ 11:854a7a169623 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit cda909c5e0b88fa3d12abe43fc72b8dd0729417a"
author | bgruening |
---|---|
date | Thu, 09 Apr 2020 10:08:32 -0400 |
parents | 1dd562ae055d |
children | 50ca8845e7f5 |
line wrap: on
line diff
--- a/ob_filter.py Wed Mar 25 16:47:58 2020 -0400 +++ b/ob_filter.py Thu Apr 09 10:08:32 2020 -0400 @@ -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: