Mercurial > repos > bgruening > ctb_im_cluster_butina
diff test-data/ref_mol.sdf @ 0:ad2b25cca758 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
| author | bgruening |
|---|---|
| date | Tue, 21 Jul 2020 05:23:57 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ref_mol.sdf Tue Jul 21 05:23:57 2020 -0400 @@ -0,0 +1,49 @@ + + RDKit 3D + + 11 11 0 0 0 0 0 0 0 0999 V2000 + 3.9712 0.1501 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5166 0.3848 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6474 -0.7021 0.6617 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2473 -0.5387 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2286 -0.2315 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4500 0.4259 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3911 0.0755 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0310 -0.7738 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6867 -1.0391 1.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6323 0.7131 0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0373 1.5357 0.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 7 10 1 0 + 2 11 2 0 + 9 4 1 0 +M END +> <Amides> (1) +[{, uuid, 8239add3-47ea-40a0-a326-d93c45f9cfb2, source, CC(=O)Cl, format, smiles, }, {, uuid, 33509b1f-56f4-4a43-bc9f-5aea174b9dad, source, Nc1ccc(O)cc1, format, smiles, }] + +> <N-Alkylation> (1) +[{, uuid, c5420e1a-a5fe-4ca6-b815-0d243a87c559, source, Nc1ccc(O)cc1, format, smiles, }, {, uuid, 19252796-114d-45d3-ac6f-1e6d497314e5, source, CC(=O)Br, format, smiles, }] + +> <SNAr> (1) +[{, uuid, 1b3d2bc5-963d-482d-8b19-9af7303add11, source, CC(N)=O, format, smiles, }, {, uuid, bc66f13d-18f7-41bd-9b0f-77614ba1ecdc, source, Oc1ccc(Br)cc1, format, smiles, }] + +> <chain> (1) +A + +> <cmpd_id> (1) +CMPD_FIVE + +> <model_id> (1) +4CUT + +> <path_to_pdb> (1) +WONKA_DATA/4CUT.pdb + +$$$$