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view test-data/CID_3037.tab @ 3:36360fa103d6 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:42:43 -0400
parents 3d96dc99698f
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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