Mercurial > repos > bgruening > openbabel_compound_convert
diff ob_spectrophore_search.py @ 12:1c66bf08f687 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author | bgruening |
---|---|
date | Tue, 28 Jul 2020 08:41:13 -0400 |
parents | 9e653f5c1996 |
children | 1400d1977e7b |
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--- a/ob_spectrophore_search.py Thu Apr 09 10:11:07 2020 -0400 +++ b/ob_spectrophore_search.py Tue Jul 28 08:41:13 2020 -0400 @@ -6,12 +6,11 @@ """ import sys, os import argparse -import openbabel -openbabel.obErrorLog.StopLogging() -import pybel import math import numpy as np +from openbabel import openbabel, pybel +openbabel.obErrorLog.StopLogging() #TODO get rid of eval() global spectrophore