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diff test-data/ligand.tab @ 0:55a2082540a9 draft default tip

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit c1d813d3f0fec60ea6efe8a11e59d98bfdc1636f"
author bgruening
date Sat, 04 Dec 2021 16:36:56 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ligand.tab	Sat Dec 04 16:36:56 2021 +0000
@@ -0,0 +1,10 @@
+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