Mercurial > repos > bgruening > enumerate_charges

comparison test-data/rdconf_output.sdf @ 5:67ee76f0e497 draft default tip

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit c1d813d3f0fec60ea6efe8a11e59d98bfdc1636f"
author bgruening
date Sat, 04 Dec 2021 16:40:23 +0000
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comparison
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4:bbbf5fb356dd 5:67ee76f0e497
1 staurosporine
2 RDKit 3D
3
4 35 42 0 0 0 0 0 0 0 0999 V2000
5 -2.1656 1.4438 -2.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
6 -1.5064 0.5224 -1.0006 C 0 0 1 0 0 0 0 0 0 0 0 0
7 -2.5333 0.2902 0.0771 C 0 0 1 0 0 0 0 0 0 0 0 0
8 -3.0448 -1.1355 -0.1222 C 0 0 1 0 0 0 0 0 0 0 0 0
9 -1.8499 -2.0325 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
10 -0.9248 -1.7530 -1.0664 C 0 0 1 0 0 0 0 0 0 0 0 0
11 -1.2333 -0.6270 -1.7456 O 0 0 0 0 0 0 0 0 0 0 0 0
12 0.4794 -1.8256 -0.6986 N 0 0 0 0 0 0 0 0 0 0 0 0
13 1.2443 -2.8970 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
14 0.9172 -4.2121 -0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
15 1.8835 -5.2113 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
16 3.1496 -4.8403 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
17 3.4981 -3.5086 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
18 2.5336 -2.5530 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
19 2.5282 -1.1902 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
20 3.4701 -0.2506 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
21 3.1276 1.0747 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
22 1.8462 1.4665 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
23 1.2026 2.7102 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
24 1.7041 3.9456 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
25 0.8338 5.0265 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
26 -0.4727 4.8205 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
27 -0.9490 3.5396 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
28 -0.0910 2.4739 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
29 -0.2989 1.1681 -0.5288 N 0 0 0 0 0 0 0 0 0 0 0 0
30 0.9108 0.5646 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
31 1.2388 -0.7709 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
32 4.2788 1.9083 0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
33 5.3369 0.9521 1.0170 N 0 0 0 0 0 0 0 0 0 0 0 0
34 4.8631 -0.3694 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
35 5.6279 -1.3464 0.7907 O 0 0 0 0 0 0 0 0 0 0 0 0
36 -4.1928 -1.4531 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0
37 -5.2852 -0.5939 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
38 -1.8857 0.2845 1.3121 O 0 0 0 0 0 0 0 0 0 0 0 0
39 -2.4801 1.0939 2.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
40 2 1 1 6
41 2 3 1 0
42 3 4 1 0
43 4 5 1 0
44 6 5 1 1
45 6 7 1 0
46 6 8 1 0
47 8 9 1 0
48 9 10 2 0
49 10 11 1 0
50 11 12 2 0
51 12 13 1 0
52 13 14 2 0
53 14 15 1 0
54 15 16 2 0
55 16 17 1 0
56 17 18 2 0
57 18 19 1 0
58 19 20 2 0
59 20 21 1 0
60 21 22 2 0
61 22 23 1 0
62 23 24 2 0
63 24 25 1 0
64 25 26 1 0
65 26 27 2 0
66 17 28 1 0
67 28 29 1 0
68 29 30 1 0
69 30 31 2 0
70 4 32 1 1
71 32 33 1 0
72 3 34 1 1
73 34 35 1 0
74 7 2 1 0
75 25 2 1 0
76 27 8 1 0
77 14 9 1 0
78 27 15 1 0
79 30 16 1 0
80 26 18 1 0
81 24 19 1 0
82 M END
83 $$$$
84 staurosporine
85 RDKit 3D
86
87 35 42 0 0 0 0 0 0 0 0999 V2000
88 -2.3068 0.9355 -2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
89 -1.6484 0.1936 -1.2955 C 0 0 1 0 0 0 0 0 0 0 0 0
90 -2.6628 -0.4491 -0.4739 C 0 0 1 0 0 0 0 0 0 0 0 0
91 -2.1102 -1.3841 0.5829 C 0 0 1 0 0 0 0 0 0 0 0 0
92 -1.3580 -2.4343 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
93 -0.6301 -1.9615 -1.3703 C 0 0 1 0 0 0 0 0 0 0 0 0
94 -1.0034 -0.8456 -1.9685 O 0 0 0 0 0 0 0 0 0 0 0 0
95 0.7323 -1.7671 -0.8854 N 0 0 0 0 0 0 0 0 0 0 0 0
96 1.6653 -2.7175 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
97 1.6030 -4.0416 -1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
98 2.7336 -4.8209 -0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
99 3.8672 -4.2655 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
100 3.9097 -2.9234 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
101 2.7941 -2.1557 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
102 2.5524 -0.8186 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
103 3.2591 0.2074 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
104 2.6138 1.4431 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
105 1.3053 1.6277 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
106 0.4639 2.7123 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
107 0.6421 4.0028 0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
108 -0.3869 4.9173 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
109 -1.5824 4.5165 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
110 -1.7175 3.2124 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
111 -0.7245 2.2626 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
112 -0.6365 0.9796 -0.6340 N 0 0 0 0 0 0 0 0 0 0 0 0
113 0.6078 0.6133 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
114 1.2251 -0.6244 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
115 3.5496 2.4028 1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
116 4.7624 1.6652 1.5409 N 0 0 0 0 0 0 0 0 0 0 0 0
117 4.5952 0.3088 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
118 5.5219 -0.5061 1.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
119 -1.3679 -0.6619 1.5643 N 0 0 0 0 0 0 0 0 0 0 0 0
120 -2.2073 0.2673 2.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
121 -3.6735 0.2555 0.0846 O 0 0 0 0 0 0 0 0 0 0 0 0
122 -4.9519 -0.0773 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
123 2 1 1 6
124 2 3 1 0
125 3 4 1 0
126 4 5 1 0
127 6 5 1 1
128 6 7 1 0
129 6 8 1 0
130 8 9 1 0
131 9 10 2 0
132 10 11 1 0
133 11 12 2 0
134 12 13 1 0
135 13 14 2 0
136 14 15 1 0
137 15 16 2 0
138 16 17 1 0
139 17 18 2 0
140 18 19 1 0
141 19 20 2 0
142 20 21 1 0
143 21 22 2 0
144 22 23 1 0
145 23 24 2 0
146 24 25 1 0
147 25 26 1 0
148 26 27 2 0
149 17 28 1 0
150 28 29 1 0
151 29 30 1 0
152 30 31 2 0
153 4 32 1 1
154 32 33 1 0
155 3 34 1 1
156 34 35 1 0
157 7 2 1 0
158 25 2 1 0
159 27 8 1 0
160 14 9 1 0
161 27 15 1 0
162 30 16 1 0
163 26 18 1 0
164 24 19 1 0
165 M END
166 $$$$