Mercurial > repos > bgruening > openbabel_compound_convert
changeset 2:bfe10946b691 draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 78ac0521d7df684e96c1b9c1ba2a17b02e681608
author | bgruening |
---|---|
date | Sat, 20 May 2017 20:02:46 -0400 |
parents | 8dc66343546b |
children | 9e653f5c1996 |
files | __pycache__/cheminfolib.cpython-36.pyc ob_filter.py |
diffstat | 2 files changed, 1 insertions(+), 1 deletions(-) [+] |
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--- a/ob_filter.py Sat May 20 08:58:17 2017 -0400 +++ b/ob_filter.py Sat May 20 20:02:46 2017 -0400 @@ -95,7 +95,7 @@ filters = json.loads((args.filters).replace(' ', '').replace(',}', '}')) if args.iformat == 'sdf': # Check if the sdf file contains all of the required metadata to invoke the precalculation filtering - mol = pybel.readfile('sdf', args.input).next() + mol = next(pybel.readfile('sdf', args.input)) for key, elem in filters.items(): property = cheminfolib.ColumnNames[key] if not property in mol.data: