Mercurial > repos > bgruening > openbabel_compound_convert

changeset 3:9e653f5c1996 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit c376ab981fafb25f0c04a2a313968fa2e55f5196
author bgruening
date Sat, 20 May 2017 20:04:47 -0400
parents bfe10946b691
children 56080bd1eb86
files __pycache__/cheminfolib.cpython-36.pyc ob_spectrophore_search.py
diffstat 2 files changed, 1 insertions(+), 1 deletions(-) [+]
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Binary file __pycache__/cheminfolib.cpython-36.pyc has changed
--- a/ob_spectrophore_search.py	Sat May 20 20:02:46 2017 -0400
+++ b/ob_spectrophore_search.py	Sat May 20 20:04:47 2017 -0400
@@ -57,7 +57,7 @@
     # This sets up the parameters for the Spectrophore generation. Parameters are set to fit those of our standard parsing tool
     set_parameters(args)
 
-    mol = pybel.readfile('sdf', args.target).next()
+    mol = next(pybel.readfile('sdf', args.target))
     target_spectrophore = mol.data["Spectrophores(TM)"].strip().split(', ')
     # Compute the paired-distance between every molecule in the library and the target
     distances = Compute_Spectrophores_distance(target_spectrophore, args)