Mercurial > repos > bgruening > openbabel_spectrophore_search

changeset 2:01b88210c2c6 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 20:04:33 -0400
parents 5b4b77d85e87
children a1db432874e5
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 09:01:06 2017 -0400
+++ b/ob_filter.py	Sat May 20 20:04:33 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: