Mercurial > repos > bgruening > ctb_rdkit_descriptors

comparison test-data/ligand.tab @ 7:cf725c82c865 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:43:19 -0400
parents 617d4555d8d3
children
comparison
equal deleted inserted replaced
6:d68bf44e1f5c 7:cf725c82c865
1 Index RMSD_LB RMSD_UB SCORE SMILES 1 Index RMSD_LB RMSD_UB SCORE SMILES
2 0 0.0 0.0 -4.9 [H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C 2 0 0.0 0.0 -4.9 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
3 1 0.118 2.246 -4.9 [H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C 3 1 0.118 2.246 -4.9 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
4 2 2.96 5.795 -4.9 [H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C 4 2 2.96 5.795 -4.9 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
5 3 2.958 5.379 -4.8 [H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C 5 3 2.958 5.379 -4.8 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
6 4 2.763 5.379 -4.5 [H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C 6 4 2.763 5.379 -4.5 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
7 5 3.106 4.85 -4.4 [H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C 7 5 3.106 4.85 -4.4 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
8 6 2.847 5.816 -4.4 [H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C 8 6 2.847 5.816 -4.4 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
9 7 3.964 5.892 -4.3 [H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C 9 7 3.964 5.892 -4.3 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
10 8 3.971 6.363 -4.3 [H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C 10 8 3.971 6.363 -4.3 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C