Mercurial > repos > bgruening > sucos_max_score

comparison test-data/cluster5.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 23.0110 10.6350 19.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
6 24.2670 11.1650 19.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
7 25.2960 11.1360 20.1630 N 0 0 0 0 0 0 0 0 0 0 0 0
8 24.9890 12.0920 21.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
9 23.7420 11.5350 21.9210 C 0 0 2 0 0 0 0 0 0 0 0 0
10 22.6410 11.4290 20.9740 N 0 0 0 0 0 0 0 0 0 0 0 0
11 26.6000 11.4040 19.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
12 27.7300 10.8900 20.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
13 27.6290 9.6500 21.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
14 28.6700 9.1850 21.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
15 29.8180 9.9600 22.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
16 29.9260 11.1970 21.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
17 28.8800 11.6630 20.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
18 23.3760 12.3720 23.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
19 24.0930 12.1770 24.2210 N 0 0 0 0 0 0 0 0 0 0 0 0
20 22.4610 13.1780 23.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
21 23.8850 12.9460 25.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
22 24.7100 14.2290 25.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
23 26.3830 13.8570 26.0370 S 0 0 0 0 0 0 0 0 0 0 0 0
24 30.8240 9.5080 22.7950 F 0 0 0 0 0 0 0 0 0 0 0 0
25 2 1 1 0
26 3 2 1 0
27 4 3 1 0
28 5 4 1 0
29 6 1 1 0
30 6 5 1 0
31 7 3 1 0
32 8 7 1 0
33 9 8 2 0
34 10 9 1 0
35 11 10 2 0
36 12 11 1 0
37 13 8 1 0
38 13 12 2 0
39 5 14 1 1
40 15 14 1 0
41 16 14 2 0
42 17 15 1 0
43 18 17 1 0
44 19 18 1 0
45 20 11 1 0
46 M END
47 $$$$