Mercurial > repos > bgruening > openbabel_remions

diff ob_spectrophore_search.py @ 3:6b7affb0db3b 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 20:06:21 -0400
parents c9bee3591df9
children 354c048550f7
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--- a/ob_spectrophore_search.py	Sat May 20 20:03:56 2017 -0400
+++ b/ob_spectrophore_search.py	Sat May 20 20:06:21 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)