Mercurial > repos > bgruening > ctb_im_xcos

comparison test-data/ref_mol.sdf @ 0:73164cea9b60 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
author bgruening
date Tue, 21 Jul 2020 05:22:23 -0400
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comparison
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-1:000000000000 0:73164cea9b60
1
2 RDKit 3D
3
4 11 11 0 0 0 0 0 0 0 0999 V2000
5 3.9712 0.1501 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
6 2.5166 0.3848 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
7 1.6474 -0.7021 0.6617 N 0 0 0 0 0 0 0 0 0 0 0 0
8 0.2473 -0.5387 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
9 -0.2286 -0.2315 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
10 -1.4500 0.4259 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
11 -2.3911 0.0755 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
12 -2.0310 -0.7738 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
13 -0.6867 -1.0391 1.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
14 -3.6323 0.7131 0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0
15 2.0373 1.5357 0.5544 O 0 0 0 0 0 0 0 0 0 0 0 0
16 1 2 1 0
17 2 3 1 0
18 3 4 1 0
19 4 5 2 0
20 5 6 1 0
21 6 7 2 0
22 7 8 1 0
23 8 9 2 0
24 7 10 1 0
25 2 11 2 0
26 9 4 1 0
27 M END
28 > <Amides> (1)
29 [{, uuid, 8239add3-47ea-40a0-a326-d93c45f9cfb2, source, CC(=O)Cl, format, smiles, }, {, uuid, 33509b1f-56f4-4a43-bc9f-5aea174b9dad, source, Nc1ccc(O)cc1, format, smiles, }]
30
31 > <N-Alkylation> (1)
32 [{, uuid, c5420e1a-a5fe-4ca6-b815-0d243a87c559, source, Nc1ccc(O)cc1, format, smiles, }, {, uuid, 19252796-114d-45d3-ac6f-1e6d497314e5, source, CC(=O)Br, format, smiles, }]
33
34 > <SNAr> (1)
35 [{, uuid, 1b3d2bc5-963d-482d-8b19-9af7303add11, source, CC(N)=O, format, smiles, }, {, uuid, bc66f13d-18f7-41bd-9b0f-77614ba1ecdc, source, Oc1ccc(Br)cc1, format, smiles, }]
36
37 > <chain> (1)
38 A
39
40 > <cmpd_id> (1)
41 CMPD_FIVE
42
43 > <model_id> (1)
44 4CUT
45
46 > <path_to_pdb> (1)
47 WONKA_DATA/4CUT.pdb
48
49 $$$$