Mercurial > repos > bgruening > rdconf

diff test-data/CID_3037.tab @ 0:5c501eb8d56c draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit c1d813d3f0fec60ea6efe8a11e59d98bfdc1636f"
author bgruening
date Sat, 04 Dec 2021 16:39:31 +0000
parents
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/CID_3037.tab	Sat Dec 04 16:39:31 2021 +0000
@@ -0,0 +1,2 @@
+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