Mercurial > repos > bgruening > ctb_im_cluster_butina

comparison test-data/sulfonyl_chloride.sdf @ 0:ad2b25cca758 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 05:23:57 -0400
parents
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comparison
equal deleted inserted replaced
-1:000000000000 0:ad2b25cca758
1
2 RDKit
3
4 12 12 0 0 0 0 0 0 0 0999 V2000
5 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
17 1 2 3 0
18 2 3 1 0
19 3 4 2 0
20 4 5 1 0
21 5 6 2 0
22 6 7 1 0
23 7 8 2 0
24 8 9 1 0
25 9 10 2 0
26 9 11 2 0
27 9 12 1 0
28 8 3 1 0
29 M END
30 $$$$