Repository 'openbabel_remove_protonation_state'
hg clone https://toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_remove_protonation_state

Changeset 2:45cab3c4bfc4 (2017-05-20)
Previous changeset 1:b40a6733bc83 (2017-05-20) Next changeset 3:1c010e7479df (2017-05-20)
Commit message:
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 78ac0521d7df684e96c1b9c1ba2a17b02e681608
modified:
__pycache__/cheminfolib.cpython-36.pyc
ob_filter.py
b
diff -r b40a6733bc83 -r 45cab3c4bfc4 __pycache__/cheminfolib.cpython-36.pyc
b
Binary file __pycache__/cheminfolib.cpython-36.pyc has changed
b
diff -r b40a6733bc83 -r 45cab3c4bfc4 ob_filter.py
--- a/ob_filter.py Sat May 20 09:01:24 2017 -0400
+++ b/ob_filter.py Sat May 20 20:04:45 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: