Mercurial > repos > bgruening > enumerate_charges
diff test-data/ligand.tab @ 3:05f42f1f1a7a draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
| author | bgruening |
|---|---|
| date | Tue, 28 Jul 2020 12:05:05 +0000 |
| parents | 759010d2e9cd |
| children |
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--- a/test-data/ligand.tab Mon Mar 23 19:55:45 2020 +0000 +++ b/test-data/ligand.tab Tue Jul 28 12:05:05 2020 +0000 @@ -1,10 +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 +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