Mercurial > repos > bgruening > enumerate_charges

view test-data/ligand.tab @ 4:9a2b0af78abc draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
author bgruening
date Wed, 17 Feb 2021 12:57:32 +0000
parents 05f42f1f1a7a
children
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Index	RMSD_LB	RMSD_UB	SCORE	SMILES
0	0.0	0.0	-4.9	[H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
1	0.118	2.246	-4.9	[H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
2	2.96	5.795	-4.9	[H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
3	2.958	5.379	-4.8	[H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
4	2.763	5.379	-4.5	[H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
5	3.106	4.85	-4.4	[H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
6	2.847	5.816	-4.4	[H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
7	3.964	5.892	-4.3	[H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
8	3.971	6.363	-4.3	[H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C