Mercurial > repos > bgruening > ctb_rdkit_descriptors

annotate test-data/ligand.tab @ 6:d68bf44e1f5c draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a03b1b7b283901a1510562f1e6eba41f70afaac4"
author bgruening
date Mon, 23 Mar 2020 15:58:09 -0400
parents 617d4555d8d3
children cf725c82c865
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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
617d4555d8d3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
2 0 0.0 0.0 -4.9 [H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C
617d4555d8d3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
3 1 0.118 2.246 -4.9 [H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C
617d4555d8d3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
4 2 2.96 5.795 -4.9 [H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C
617d4555d8d3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
5 3 2.958 5.379 -4.8 [H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C
617d4555d8d3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
6 4 2.763 5.379 -4.5 [H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C
617d4555d8d3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
7 5 3.106 4.85 -4.4 [H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C
617d4555d8d3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
8 6 2.847 5.816 -4.4 [H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C
617d4555d8d3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
9 7 3.964 5.892 -4.3 [H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C
617d4555d8d3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
10 8 3.971 6.363 -4.3 [H]N(C(=O)COC)C1C(C)=CC(C)=CC=1C