# HG changeset patch
# User bgruening
# Date 1584813789 14400
# Node ID 3d96dc99698ffe93b7ba66ba783befad11189cb5
# Parent  0f3e5c69251ed2ee71b3b13a255087d889ee6df3
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 09b22cceacb34dd4c6c1b42890f93232df128208"

diff -r 0f3e5c69251e -r 3d96dc99698f sdf_to_tab.py
--- 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)
diff -r 0f3e5c69251e -r 3d96dc99698f test-data/CID_3037.tab
--- a/test-data/CID_3037.tab	Tue Mar 10 12:57:24 2020 -0400
+++ b/test-data/CID_3037.tab	Sat Mar 21 14:03:09 2020 -0400
@@ -1,2 +1,2 @@
-Index	Name	PUBCHEM_ATOM_DEF_STEREO_COUNT	PUBCHEM_ATOM_UDEF_STEREO_COUNT	PUBCHEM_BOND_DEF_STEREO_COUNT	PUBCHEM_BOND_UDEF_STEREO_COUNT	PUBCHEM_CACTVS_TAUTO_COUNT	PUBCHEM_COMPONENT_COUNT	PUBCHEM_COMPOUND_CID	PUBCHEM_CONFORMER_ID	PUBCHEM_CONFORMER_RMSD	PUBCHEM_EFFECTIVE_ROTOR_COUNT	PUBCHEM_FEATURE_SELFOVERLAP	PUBCHEM_HEAVY_ATOM_COUNT	PUBCHEM_ISOTOPIC_ATOM_COUNT	PUBCHEM_MMFF94_ENERGY	PUBCHEM_SHAPE_SELFOVERLAP	PUBCHEM_SHAPE_VOLUME
-0	3037	0.0	0.0	0.0	0.0	5.0	1.0	3037.0	00000BDD00000008	0.6	2.0	20.297	17.0	0.0	44.6858	722.787	193.0
+Index	PUBCHEM_ATOM_DEF_STEREO_COUNT	PUBCHEM_ATOM_UDEF_STEREO_COUNT	PUBCHEM_BOND_DEF_STEREO_COUNT	PUBCHEM_BOND_UDEF_STEREO_COUNT	PUBCHEM_CACTVS_TAUTO_COUNT	PUBCHEM_COMPONENT_COUNT	PUBCHEM_COMPOUND_CID	PUBCHEM_CONFORMER_ID	PUBCHEM_CONFORMER_RMSD	PUBCHEM_EFFECTIVE_ROTOR_COUNT	PUBCHEM_FEATURE_SELFOVERLAP	PUBCHEM_HEAVY_ATOM_COUNT	PUBCHEM_ISOTOPIC_ATOM_COUNT	PUBCHEM_MMFF94_ENERGY	PUBCHEM_SHAPE_SELFOVERLAP	PUBCHEM_SHAPE_VOLUME	SDFMoleculeName
+0	0.0	0.0	0.0	0.0	5.0	1.0	3037.0	00000BDD00000008	0.6	2.0	20.297	17.0	0.0	44.6858	722.787	193.0	3037