Mercurial > repos > bgruening > rdock_rbdock

comparison test-data/poses-filt-only.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)C(CCl)c1cccc(Br)c1
2 OpenBabel03162018053D
3 libRbt.so/2013.1/901 2013/11/27
4 15 15 0 0 0 0 0 0 0 0999 V2000
5 10.5975 -1.6265 24.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
6 9.9876 -2.4972 23.3994 O 0 0 0 0 0 0 0 0 0 0 0 0
7 8.5655 -2.3484 23.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
8 7.9288 -3.2311 22.3401 C 0 0 1 0 0 0 0 0 0 0 0 0
9 8.0397 -4.7166 22.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
10 6.4621 -2.8051 21.9660 C 0 0 1 0 0 0 0 0 0 0 0 0
11 5.4266 -3.1085 23.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
12 5.5671 -2.0982 24.5513 Cl 0 0 0 0 0 0 0 0 0 0 0 0
13 6.3532 -1.4007 21.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
14 6.4668 -0.2249 22.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
15 6.3963 1.0427 21.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
16 6.1859 1.1744 20.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
17 6.0190 0.0317 19.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
18 5.7201 0.1935 17.5198 Br 0 0 0 0 0 0 0 0 0 0 0 0
19 6.0801 -1.2369 19.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
20 1 2 1 0 0 0 0
21 2 3 1 0 0 0 0
22 3 4 1 0 0 0 0
23 4 5 1 1 0 0 0
24 4 6 1 0 0 0 0
25 6 7 1 1 0 0 0
26 6 9 1 0 0 0 0
27 7 8 1 0 0 0 0
28 9 10 1 0 0 0 0
29 9 15 2 0 0 0 0
30 10 11 2 0 0 0 0
31 11 12 1 0 0 0 0
32 12 13 2 0 0 0 0
33 13 14 1 0 0 0 0
34 13 15 1 0 0 0 0
35 M END
36 > <Name>
37 COCC(C)C(CCl)c1cccc(Br)c1
38
39 > <TransFSScore>
40 0.258377
41
42 $$$$
43 COCC(C)OCCOc1ccc(Br)cc1
44 OpenBabel03162018053D
45 libRbt.so/2013.1/901 2013/11/27
46 16 16 0 0 0 0 0 0 0 0999 V2000
47 1.5854 -4.4167 26.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
48 2.9171 -3.9650 27.0697 O 0 0 0 0 0 0 0 0 0 0 0 0
49 3.3204 -3.0325 26.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
50 4.0629 -3.7637 24.9341 C 0 0 1 0 0 0 0 0 0 0 0 0
51 3.0725 -4.5314 24.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
52 4.7894 -2.7836 24.1743 O 0 0 0 0 0 0 0 0 0 0 0 0
53 5.8770 -3.3338 23.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
54 6.3647 -2.3248 22.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
55 5.2636 -1.9969 21.5481 O 0 0 0 0 0 0 0 0 0 0 0 0
56 5.5320 -1.2441 20.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
57 5.2993 -1.6247 19.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
58 5.6084 -0.7491 18.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
59 6.1526 0.5029 18.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
60 6.5557 1.6873 16.9327 Br 0 0 0 0 0 0 0 0 0 0 0 0
61 6.3970 0.8871 19.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
62 6.0874 0.0098 20.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
63 1 2 1 0 0 0 0
64 2 3 1 0 0 0 0
65 3 4 1 0 0 0 0
66 4 5 1 6 0 0 0
67 4 6 1 0 0 0 0
68 6 7 1 0 0 0 0
69 7 8 1 0 0 0 0
70 8 9 1 0 0 0 0
71 9 10 1 0 0 0 0
72 10 11 1 0 0 0 0
73 10 16 2 0 0 0 0
74 11 12 2 0 0 0 0
75 12 13 1 0 0 0 0
76 13 14 1 0 0 0 0
77 13 15 2 0 0 0 0
78 15 16 1 0 0 0 0
79 M END
80 > <Name>
81 COCC(C)OCCOc1ccc(Br)cc1
82
83 > <TransFSScore>
84 0.239591
85
86 $$$$
87 COCC(C)OCCOc1ccc(Br)cc1
88 OpenBabel03162018053D
89 libRbt.so/2013.1/901 2013/11/27
90 16 16 0 0 0 0 0 0 0 0999 V2000
91 5.6650 -5.5958 25.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
92 5.1057 -4.4972 26.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
93 6.0785 -3.4881 26.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
94 5.4358 -2.3388 27.1440 C 0 0 1 0 0 0 0 0 0 0 0 0
95 4.9482 -2.8397 28.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
96 6.4151 -1.2967 27.2873 O 0 0 0 0 0 0 0 0 0 0 0 0
97 6.6267 -0.5481 26.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
98 5.3817 0.2676 25.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
99 5.6866 1.1011 24.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
100 5.7821 0.4960 23.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
101 5.7162 -0.8770 23.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
102 5.8146 -1.3676 21.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
103 5.9820 -0.4818 20.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
104 6.1007 -1.1472 19.0431 Br 0 0 0 0 0 0 0 0 0 0 0 0
105 6.0584 0.8879 21.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
106 5.9602 1.3731 22.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
107 1 2 1 0 0 0 0
108 2 3 1 0 0 0 0
109 3 4 1 0 0 0 0
110 4 5 1 1 0 0 0
111 4 6 1 0 0 0 0
112 6 7 1 0 0 0 0
113 7 8 1 0 0 0 0
114 8 9 1 0 0 0 0
115 9 10 1 0 0 0 0
116 10 11 1 0 0 0 0
117 10 16 2 0 0 0 0
118 11 12 2 0 0 0 0
119 12 13 1 0 0 0 0
120 13 14 1 0 0 0 0
121 13 15 2 0 0 0 0
122 15 16 1 0 0 0 0
123 M END
124 > <Name>
125 COCC(C)OCCOc1ccc(Br)cc1
126
127 > <TransFSScore>
128 0.900000
129
130 $$$$