Mercurial > repos > bgruening > enumerate_charges

diff sdf_to_tab.py @ 1:3d96dc99698f draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 09b22cceacb34dd4c6c1b42890f93232df128208"
author bgruening
date Sat, 21 Mar 2020 14:03:09 -0400
parents 0f3e5c69251e
children 2a868592ebcb
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line diff
--- a/sdf_to_tab.py	Tue Mar 10 12:57:24 2020 -0400
+++ b/sdf_to_tab.py	Sat Mar 21 14:03:09 2020 -0400
@@ -16,7 +16,7 @@
             else:
                 d = {prop: val for (prop, val) in d.items() if prop in vars.props.replace(' ', '').split(',')}  # remove items not requested via CLI
             if vars.name:
-                d['Name'] = mols[n].GetProp('_Name')
+                d['SDFMoleculeName'] = mols[n].GetProp('_Name')
             if vars.smiles:
                 d['SMILES'] = Chem.MolToSmiles(mols[n], isomericSmiles=False)
             d['Index'] = int(n)