Mercurial > repos > bgruening > ctb_rdkit_descriptors

annotate 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
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3
617d4555d8d3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1 Index RMSD_LB RMSD_UB SCORE SMILES
7
cf725c82c865 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 3
diff changeset
2 0 0.0 0.0 -4.9 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
cf725c82c865 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 3
diff changeset
3 1 0.118 2.246 -4.9 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
cf725c82c865 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 3
diff changeset
4 2 2.96 5.795 -4.9 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
cf725c82c865 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 3
diff changeset
5 3 2.958 5.379 -4.8 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
cf725c82c865 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 3
diff changeset
6 4 2.763 5.379 -4.5 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
cf725c82c865 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 3
diff changeset
7 5 3.106 4.85 -4.4 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
cf725c82c865 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 3
diff changeset
8 6 2.847 5.816 -4.4 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
cf725c82c865 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 3
diff changeset
9 7 3.964 5.892 -4.3 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
cf725c82c865 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 3
diff changeset
10 8 3.971 6.363 -4.3 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C