Mercurial > repos > bgruening > enumerate_charges

diff test-data/ligand.tab @ 0:0f3e5c69251e draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 20df7e562341cd30e89a14d6bde9054956fadc06"
author bgruening
date Tue, 10 Mar 2020 12:57:24 -0400
parents
children 36360fa103d6
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ligand.tab	Tue Mar 10 12:57:24 2020 -0400
@@ -0,0 +1,10 @@
+Index	RMSD_LB	RMSD_UB	SCORE	SMILES
+0	0.0	0.0	-4.9	[H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C
+1	0.118	2.246	-4.9	[H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C
+2	2.96	5.795	-4.9	[H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C
+3	2.958	5.379	-4.8	[H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C
+4	2.763	5.379	-4.5	[H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C
+5	3.106	4.85	-4.4	[H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C
+6	2.847	5.816	-4.4	[H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C
+7	3.964	5.892	-4.3	[H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C
+8	3.971	6.363	-4.3	[H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C