Mercurial > repos > bgruening > prepare_ligands_for_docking
comparison test-data/filterd_by_name.sdf @ 2:b8838a9aa31a draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
author | bgruening |
---|---|
date | Wed, 25 Mar 2020 16:50:17 -0400 |
parents | |
children |
comparison
equal
deleted
inserted
replaced
1:2ba07316c7e0 | 2:b8838a9aa31a |
---|---|
1 abc_one | |
2 OpenBabel03212013422D | |
3 | |
4 26 30 0 0 0 0 0 0 0 0999 V2000 | |
5 -8.6396 0.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6 -7.6023 1.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7 -7.6071 3.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8 -6.3104 3.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9 -5.0090 3.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10 -5.0040 1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11 -6.3008 0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12 -3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
13 -3.7006 -0.6045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
14 -2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
15 -2.5059 -2.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
16 -1.2156 -3.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
17 -1.2329 -5.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
18 -2.5404 -5.8196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
19 -3.8308 -5.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
20 -3.8135 -3.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
21 -1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
22 0.0000 -1.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
23 1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
24 2.4732 -1.3190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
25 3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
26 3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
27 2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
28 1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
29 -1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
30 -2.4915 1.5389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
31 1 2 1 0 0 0 0 | |
32 2 3 1 0 0 0 0 | |
33 2 7 2 0 0 0 0 | |
34 3 4 2 0 0 0 0 | |
35 4 5 1 0 0 0 0 | |
36 5 6 2 0 0 0 0 | |
37 6 7 1 0 0 0 0 | |
38 6 8 1 0 0 0 0 | |
39 8 9 1 0 0 0 0 | |
40 8 26 2 0 0 0 0 | |
41 9 10 2 0 0 0 0 | |
42 10 11 1 0 0 0 0 | |
43 10 17 1 0 0 0 0 | |
44 11 12 1 0 0 0 0 | |
45 11 16 1 0 0 0 0 | |
46 12 13 1 0 0 0 0 | |
47 13 14 1 0 0 0 0 | |
48 14 15 1 0 0 0 0 | |
49 15 16 1 0 0 0 0 | |
50 17 18 1 0 0 0 0 | |
51 17 25 2 0 0 0 0 | |
52 18 19 1 0 0 0 0 | |
53 19 20 2 0 0 0 0 | |
54 19 24 1 0 0 0 0 | |
55 20 21 1 0 0 0 0 | |
56 21 22 2 0 0 0 0 | |
57 22 23 1 0 0 0 0 | |
58 23 24 2 0 0 0 0 | |
59 24 25 1 0 0 0 0 | |
60 25 26 1 0 0 0 0 | |
61 M END | |
62 > <mr_id> | |
63 4358263 | |
64 | |
65 > <SMI> | |
66 Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2 | |
67 | |
68 $$$$ | |
69 abc_eleven | |
70 OpenBabel03212013422D | |
71 | |
72 32 35 0 0 1 0 0 0 0 0999 V2000 | |
73 7.1381 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
74 6.0456 -2.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
75 4.7409 -1.9129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
76 3.6552 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
77 2.1855 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
78 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
79 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
80 3.7889 0.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
81 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
82 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
83 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
84 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
85 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
86 -3.3560 -1.3452 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
87 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
88 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
89 4.2542 -4.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
90 3.6559 -5.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
91 5.7448 -4.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
92 6.7580 -5.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
93 6.3978 -6.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
94 8.2231 -4.9012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
95 9.2380 -6.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
96 10.7032 -5.6816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
97 11.0634 -4.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
98 11.7181 -6.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
99 13.1833 -6.4620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
100 14.1993 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
101 15.6630 -7.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
102 16.1108 -5.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
103 15.0949 -4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
104 13.6312 -5.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
105 1 2 1 0 0 0 0 | |
106 2 3 1 0 0 0 0 | |
107 2 19 2 0 0 0 0 | |
108 3 4 1 0 0 0 0 | |
109 4 5 1 0 0 0 0 | |
110 4 17 2 0 0 0 0 | |
111 5 6 2 0 0 0 0 | |
112 6 7 1 0 0 0 0 | |
113 6 16 1 0 0 0 0 | |
114 7 8 2 0 0 0 0 | |
115 7 9 1 0 0 0 0 | |
116 9 10 1 0 0 0 0 | |
117 10 11 1 0 0 0 0 | |
118 10 16 2 0 0 0 0 | |
119 11 12 2 0 0 0 0 | |
120 12 13 1 0 0 0 0 | |
121 13 14 1 0 0 0 0 | |
122 13 15 2 0 0 0 0 | |
123 15 16 1 0 0 0 0 | |
124 17 18 1 0 0 0 0 | |
125 17 19 1 0 0 0 0 | |
126 19 20 1 0 0 0 0 | |
127 20 21 2 0 0 0 0 | |
128 20 22 1 0 0 0 0 | |
129 22 23 1 0 0 0 0 | |
130 23 24 1 0 0 0 0 | |
131 24 25 1 6 0 0 0 | |
132 24 26 1 0 0 0 0 | |
133 26 27 1 0 0 0 0 | |
134 27 28 1 0 0 0 0 | |
135 27 32 1 0 0 0 0 | |
136 28 29 1 0 0 0 0 | |
137 29 30 1 0 0 0 0 | |
138 30 31 1 0 0 0 0 | |
139 31 32 1 0 0 0 0 | |
140 M END | |
141 > <mr_id> | |
142 4362206 | |
143 | |
144 > <SMI> | |
145 Cc1[nH]c(/C=C/2\C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4 | |
146 | |
147 $$$$ |