Mercurial > repos > bgruening > rdock_rbdock

comparison test-data/poses-filt-0.2.sdf @ 5:e4b7d1507a75 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
author bgruening
date Tue, 14 Apr 2020 06:23:24 -0400
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4:a428230b38f6 5:e4b7d1507a75
1 COCC(C)OCCOc1ccc(Br)cc1
2 OpenBabel03162018053D
3 libRbt.so/2013.1/901 2013/11/27
4 16 16 0 0 0 0 0 0 0 0999 V2000
5 1.5854 -4.4167 26.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
6 2.9171 -3.9650 27.0697 O 0 0 0 0 0 0 0 0 0 0 0 0
7 3.3204 -3.0325 26.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
8 4.0629 -3.7637 24.9341 C 0 0 1 0 0 0 0 0 0 0 0 0
9 3.0725 -4.5314 24.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
10 4.7894 -2.7836 24.1743 O 0 0 0 0 0 0 0 0 0 0 0 0
11 5.8770 -3.3338 23.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
12 6.3647 -2.3248 22.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
13 5.2636 -1.9969 21.5481 O 0 0 0 0 0 0 0 0 0 0 0 0
14 5.5320 -1.2441 20.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
15 5.2993 -1.6247 19.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
16 5.6084 -0.7491 18.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
17 6.1526 0.5029 18.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
18 6.5557 1.6873 16.9327 Br 0 0 0 0 0 0 0 0 0 0 0 0
19 6.3970 0.8871 19.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
20 6.0874 0.0098 20.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
21 1 2 1 0 0 0 0
22 2 3 1 0 0 0 0
23 3 4 1 0 0 0 0
24 4 5 1 6 0 0 0
25 4 6 1 0 0 0 0
26 6 7 1 0 0 0 0
27 7 8 1 0 0 0 0
28 8 9 1 0 0 0 0
29 9 10 1 0 0 0 0
30 10 11 1 0 0 0 0
31 10 16 2 0 0 0 0
32 11 12 2 0 0 0 0
33 12 13 1 0 0 0 0
34 13 14 1 0 0 0 0
35 13 15 2 0 0 0 0
36 15 16 1 0 0 0 0
37 M END
38 > <Name>
39 COCC(C)OCCOc1ccc(Br)cc1
40
41 > <TransFSScore>
42 0.239591
43
44 $$$$
45 COCC(C)C(CCl)c1cccc(Br)c1
46 OpenBabel03162018053D
47 libRbt.so/2013.1/901 2013/11/27
48 15 15 0 0 0 0 0 0 0 0999 V2000
49 10.5975 -1.6265 24.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
50 9.9876 -2.4972 23.3994 O 0 0 0 0 0 0 0 0 0 0 0 0
51 8.5655 -2.3484 23.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
52 7.9288 -3.2311 22.3401 C 0 0 1 0 0 0 0 0 0 0 0 0
53 8.0397 -4.7166 22.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
54 6.4621 -2.8051 21.9660 C 0 0 1 0 0 0 0 0 0 0 0 0
55 5.4266 -3.1085 23.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
56 5.5671 -2.0982 24.5513 Cl 0 0 0 0 0 0 0 0 0 0 0 0
57 6.3532 -1.4007 21.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
58 6.4668 -0.2249 22.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
59 6.3963 1.0427 21.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
60 6.1859 1.1744 20.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
61 6.0190 0.0317 19.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
62 5.7201 0.1935 17.5198 Br 0 0 0 0 0 0 0 0 0 0 0 0
63 6.0801 -1.2369 19.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
64 1 2 1 0 0 0 0
65 2 3 1 0 0 0 0
66 3 4 1 0 0 0 0
67 4 5 1 1 0 0 0
68 4 6 1 0 0 0 0
69 6 7 1 1 0 0 0
70 6 9 1 0 0 0 0
71 7 8 1 0 0 0 0
72 9 10 1 0 0 0 0
73 9 15 2 0 0 0 0
74 10 11 2 0 0 0 0
75 11 12 1 0 0 0 0
76 12 13 2 0 0 0 0
77 13 14 1 0 0 0 0
78 13 15 1 0 0 0 0
79 M END
80 > <Name>
81 COCC(C)C(CCl)c1cccc(Br)c1
82
83 > <TransFSScore>
84 0.258377
85
86 $$$$