Mercurial > repos > bgruening > sucos_max_score

comparison test-data/cluster4.sdf @ 0:bb5365381c8f draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
author bgruening
date Wed, 02 Oct 2019 12:57:54 -0400
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comparison
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-1:000000000000 0:bb5365381c8f
1
2 RDKit 3D
3
4 20 21 0 0 0 0 0 0 0 0999 V2000
5 21.2480 11.2160 24.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
6 21.1020 11.0880 25.9790 N 0 0 0 0 0 0 0 0 0 0 0 0
7 20.1520 11.7400 26.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
8 19.2750 12.3940 26.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
9 20.2050 11.6230 28.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
10 20.1270 12.9990 28.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
11 20.9520 13.0380 30.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
12 22.6540 13.4720 29.6460 S 0 0 0 0 0 0 0 0 0 0 0 0
13 22.7090 11.4410 24.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
14 22.8180 11.5780 22.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
15 22.3510 10.3050 22.0930 N 0 0 0 0 0 0 0 0 0 0 0 0
16 20.9200 10.1140 22.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
17 20.7360 9.9660 23.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
18 22.5750 10.2440 20.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
19 23.9890 10.6020 20.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
20 25.0820 9.9220 20.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
21 26.3780 10.2710 20.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
22 26.5780 11.2950 19.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
23 25.4840 11.9720 18.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
24 24.1890 11.6250 19.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
25 1 2 1 0
26 3 2 1 0
27 4 3 2 0
28 5 3 1 0
29 6 5 1 0
30 7 6 1 0
31 8 7 1 0
32 9 1 1 0
33 10 9 1 0
34 11 10 1 0
35 12 11 1 0
36 13 12 1 0
37 13 1 1 0
38 14 11 1 0
39 15 14 1 0
40 16 15 2 0
41 17 16 1 0
42 18 17 2 0
43 19 18 1 0
44 20 15 1 0
45 20 19 2 0
46 M END
47 $$$$