Mercurial > repos > bgruening > openbabel_spectrophore_search

changeset 2:ffceb893370f draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 78ac0521d7df684e96c1b9c1ba2a17b02e681608
author bgruening
date Sat, 20 May 2017 20:00:26 -0400
parents c8e2109716cc
children 40ac75c9936b
files __pycache__/cheminfolib.cpython-36.pyc ob_filter.py
diffstat 2 files changed, 1 insertions(+), 1 deletions(-) [+]
line wrap: on
line diff
Binary file __pycache__/cheminfolib.cpython-36.pyc has changed
--- a/ob_filter.py	Sat May 20 08:56:26 2017 -0400
+++ b/ob_filter.py	Sat May 20 20:00:26 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: