Mercurial > repos > bgruening > ctb_rdkit_descriptors

view test-data/CID_3037.tab @ 3:617d4555d8d3 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
author bgruening
date Wed, 16 Oct 2019 07:26:45 -0400
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children 1cf3bab54ddd
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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