Mercurial > repos > bgruening > sucos_max_score

comparison test-data/split_2.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 11 11 0 0 0 0 0 0 0 0999 V2000
5 23.8350 12.2020 19.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
6 23.4520 11.9220 18.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
7 25.0420 12.8700 19.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
8 22.9370 11.8100 20.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
9 24.2680 12.2940 17.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
10 25.8750 13.2520 18.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
11 22.8350 10.2970 20.9620 C 0 0 1 0 0 0 0 0 0 0 0 0
12 25.4680 12.9560 17.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
13 24.1570 9.7480 21.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
14 21.7030 9.9910 21.9220 N 0 0 0 0 0 0 0 0 0 0 0 0
15 26.2630 13.3220 16.4230 O 0 0 0 0 0 0 0 0 0 0 0 0
16 2 1 2 0
17 3 1 1 0
18 4 1 1 0
19 5 2 1 0
20 6 3 2 0
21 7 4 1 0
22 8 6 1 0
23 8 5 2 0
24 7 9 1 1
25 10 7 1 0
26 11 8 1 0
27 M END
28 $$$$
29
30 RDKit 3D
31
32 12 12 0 0 0 0 0 0 0 0999 V2000
33 26.5880 11.6480 19.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
34 25.9260 11.0670 20.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
35 25.8770 11.8420 17.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
36 28.0300 12.0720 19.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
37 24.5820 10.6900 20.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
38 24.5420 11.4720 17.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
39 26.4990 12.4120 16.8870 O 0 0 0 0 0 0 0 0 0 0 0 0
40 28.9860 10.8940 19.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
41 23.8950 10.8910 18.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
42 23.8700 10.0590 21.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
43 22.8110 11.0000 21.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
44 21.6380 10.2010 22.3970 N 0 0 0 0 0 0 0 0 0 0 0 0
45 2 1 2 0
46 3 1 1 0
47 4 1 1 0
48 5 2 1 0
49 6 3 2 0
50 7 3 1 0
51 8 4 1 0
52 9 5 2 0
53 9 6 1 0
54 10 5 1 0
55 11 10 1 0
56 12 11 1 0
57 M END
58 $$$$
59
60 RDKit 3D
61
62 16 17 0 0 0 0 0 0 0 0999 V2000
63 26.3090 11.5670 19.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
64 27.7750 11.8580 19.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
65 25.5460 10.8930 20.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
66 25.6820 11.9660 17.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
67 27.9150 13.1100 20.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
68 28.4910 10.6030 19.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
69 24.1900 10.6200 19.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
70 24.3290 11.7060 17.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
71 26.3920 12.6330 16.9610 O 0 0 0 0 0 0 0 0 0 0 0 0
72 29.3630 13.3270 20.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
73 29.8080 10.8590 20.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
74 23.5890 11.0260 18.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
75 23.3960 9.8840 20.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
76 29.7810 12.1210 21.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
77 22.0220 10.5180 21.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
78 21.2950 9.8120 22.2580 N 0 0 0 0 0 0 0 0 0 0 0 0
79 2 1 1 0
80 3 1 2 0
81 4 1 1 0
82 5 2 1 0
83 6 2 1 0
84 7 3 1 0
85 8 4 2 0
86 9 4 1 0
87 10 5 1 0
88 11 6 1 0
89 12 7 2 0
90 12 8 1 0
91 13 7 1 0
92 14 11 1 0
93 14 10 1 0
94 15 13 1 0
95 16 15 1 0
96 M END
97 $$$$
98
99 RDKit 3D
100
101 11 11 0 0 0 0 0 0 0 0999 V2000
102 22.7740 12.1470 21.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
103 22.7850 10.8240 21.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
104 22.6560 12.6100 23.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
105 22.6870 9.8820 22.6510 N 0 0 0 0 0 0 0 0 0 0 0 0
106 22.5650 11.6780 24.1480 N 0 0 0 0 0 0 0 0 0 0 0 0
107 22.5850 10.3170 23.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
108 22.4960 9.4180 24.9130 N 0 0 0 0 0 0 0 0 0 0 0 0
109 22.9020 10.2670 20.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
110 24.2600 10.6130 19.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
111 24.3490 10.0260 18.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
112 22.6380 13.7910 23.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
113 2 1 2 0
114 3 1 1 0
115 4 2 1 0
116 5 3 1 0
117 6 4 2 0
118 6 5 1 0
119 7 6 1 0
120 8 2 1 0
121 9 8 1 0
122 10 9 1 0
123 11 3 2 0
124 M END
125 $$$$
126
127 RDKit 3D
128
129 16 18 0 0 0 0 0 0 0 0999 V2000
130 19.9510 12.4320 19.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
131 20.0820 11.0800 19.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
132 20.2110 12.9210 21.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
133 20.4730 10.2080 20.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
134 20.6070 12.0470 22.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
135 20.7310 10.6920 21.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
136 20.8690 12.5020 23.5750 N 0 0 0 0 0 0 0 0 0 0 0 0
137 21.1210 9.8120 22.9630 N 0 0 0 0 0 0 0 0 0 0 0 0
138 21.2630 11.6100 24.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
139 21.3860 10.2600 24.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
140 21.5170 12.0970 25.8880 N 0 0 0 0 0 0 0 0 0 0 0 0
141 21.7700 9.2670 25.1440 N 0 0 0 0 0 0 0 0 0 0 0 0
142 20.6720 13.9160 27.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
143 20.3000 12.6550 27.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
144 21.7880 13.5100 26.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
145 20.8880 11.5200 27.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
146 2 1 2 0
147 3 1 1 0
148 4 2 1 0
149 5 3 2 0
150 6 4 2 0
151 6 5 1 0
152 7 5 1 0
153 8 6 1 0
154 9 7 2 0
155 10 8 2 0
156 10 9 1 0
157 11 9 1 0
158 12 10 1 0
159 14 13 1 0
160 15 13 1 0
161 15 11 1 0
162 16 11 1 0
163 16 14 1 0
164 M END
165 $$$$
166
167 RDKit 3D
168
169 22 25 0 0 0 0 0 0 0 0999 V2000
170 24.9160 11.0760 18.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
171 22.3310 13.0460 22.3540 N 0 0 0 0 0 0 0 0 0 0 0 0
172 23.6000 11.5170 18.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
173 22.6100 11.1450 23.7870 N 0 0 0 0 0 0 0 0 0 0 0 0
174 22.7140 11.3770 19.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
175 22.4280 9.4120 22.3750 N 0 0 0 0 0 0 0 0 0 0 0 0
176 23.1210 10.7880 20.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
177 22.7070 8.9480 24.6890 N 0 0 0 0 0 0 0 0 0 0 0 0
178 24.4530 10.3520 20.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
179 25.3350 10.4940 19.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
180 22.1050 10.6670 21.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
181 22.2560 11.7850 22.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
182 22.7070 13.9200 23.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
183 22.4360 13.2790 24.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
184 23.1080 11.9120 24.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
185 22.5860 9.7850 23.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
186 20.6480 10.5560 21.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
187 20.2500 9.4650 20.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
188 18.9360 9.3320 19.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
189 17.9950 10.2990 20.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
190 18.3670 11.3850 20.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
191 19.6840 11.5160 21.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
192 3 1 2 0
193 5 3 1 0
194 7 5 2 0
195 9 7 1 0
196 10 9 2 0
197 10 1 1 0
198 11 7 1 0
199 11 6 1 0
200 12 11 1 0
201 12 4 1 0
202 12 2 2 0
203 13 2 1 0
204 14 13 1 0
205 15 14 1 0
206 15 4 1 0
207 16 8 1 0
208 16 6 2 0
209 16 4 1 0
210 17 11 1 0
211 18 17 2 0
212 19 18 1 0
213 20 19 2 0
214 21 20 1 0
215 22 17 1 0
216 22 21 2 0
217 M END
218 $$$$
219
220 RDKit 3D
221
222 17 17 0 0 0 0 0 0 0 0999 V2000
223 23.0570 13.6990 19.0590 Cl 0 0 0 0 0 0 0 0 0 0 0 0
224 24.3800 11.5110 19.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
225 22.3810 9.0730 24.4570 N 0 0 0 0 0 0 0 0 0 0 0 0
226 25.4910 12.0840 19.3370 O 0 0 0 0 0 0 0 0 0 0 0 0
227 20.3420 10.7790 23.4160 S 0 0 0 0 0 0 0 0 0 0 0 0
228 24.4650 10.2680 20.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
229 21.7190 11.1360 25.5420 N 0 0 0 0 0 0 0 0 0 0 0 0
230 23.3180 9.7250 21.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
231 22.0710 10.4120 21.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
232 21.9780 11.6500 20.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
233 23.1280 12.1890 19.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
234 26.6060 11.2010 19.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
235 27.7570 11.6720 20.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
236 28.5900 10.5000 20.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
237 29.4190 10.8450 21.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
238 20.8490 9.8150 21.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
239 21.5960 10.2440 24.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
240 4 2 1 0
241 6 2 2 0
242 8 6 1 0
243 9 8 2 0
244 10 9 1 0
245 11 10 2 0
246 11 2 1 0
247 11 1 1 0
248 12 4 1 0
249 13 12 1 0
250 14 13 1 0
251 15 14 1 0
252 16 5 1 0
253 16 9 1 0
254 17 5 1 0
255 17 7 1 0
256 17 3 2 0
257 M END
258 $$$$
259
260 RDKit 3D
261
262 16 17 0 0 0 0 0 0 0 0999 V2000
263 20.7710 13.9090 17.3950 Cl 0 0 0 0 0 0 0 0 0 0 0 0
264 21.5990 12.4190 25.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
265 22.0370 11.1510 25.4210 N 0 0 0 0 0 0 0 0 0 0 0 0
266 21.8530 10.4770 24.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
267 22.3090 9.2030 24.1450 N 0 0 0 0 0 0 0 0 0 0 0 0
268 21.1930 11.0810 23.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
269 20.7230 12.4090 23.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
270 20.9220 13.0940 24.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
271 20.9870 10.3560 21.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
272 22.3000 10.3030 20.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
273 22.5580 11.6070 20.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
274 23.7250 12.3660 20.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
275 23.9740 13.5980 19.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
276 23.0570 14.0730 18.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
277 21.8900 13.3170 18.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
278 21.6410 12.0820 19.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
279 3 2 2 0
280 4 3 1 0
281 5 4 1 0
282 6 4 2 0
283 7 6 1 0
284 8 7 2 0
285 8 2 1 0
286 9 6 1 0
287 10 9 1 0
288 11 10 1 0
289 12 11 2 0
290 13 12 1 0
291 14 13 2 0
292 15 1 1 0
293 15 14 1 0
294 16 15 2 0
295 16 11 1 0
296 M END
297 $$$$
298
299 RDKit 3D
300
301 17 18 0 0 0 0 0 0 0 0999 V2000
302 25.3290 10.4220 19.4450 Cl 0 0 0 0 0 0 0 0 0 0 0 0
303 21.8630 10.2850 24.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
304 21.7910 10.8780 25.7630 N 0 0 0 0 0 0 0 0 0 0 0 0
305 19.3810 12.4340 23.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
306 20.2730 11.7550 24.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
307 20.9910 10.7760 23.6530 N 0 0 0 0 0 0 0 0 0 0 0 0
308 20.7520 11.8870 25.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
309 22.7100 9.3050 24.2610 N 0 0 0 0 0 0 0 0 0 0 0 0
310 19.5480 11.5280 26.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
311 21.3220 13.3140 25.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
312 20.8570 10.3260 22.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
313 21.8180 11.0860 21.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
314 21.5520 12.4460 21.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
315 22.4570 13.1680 20.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
316 23.6300 12.5320 19.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
317 23.9010 11.1800 20.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
318 22.9980 10.4540 20.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
319 3 2 1 0
320 5 4 2 0
321 6 5 1 0
322 6 2 1 0
323 7 3 1 0
324 7 5 1 0
325 8 2 2 0
326 7 9 1 0
327 10 7 1 0
328 11 6 1 0
329 12 11 1 0
330 13 12 2 0
331 14 13 1 0
332 15 14 2 0
333 16 1 1 0
334 16 15 1 0
335 17 16 2 0
336 17 12 1 0
337 M END
338 $$$$
339
340 RDKit 3D
341
342 20 21 0 0 0 0 0 0 0 0999 V2000
343 18.0360 15.1780 25.0870 Cl 0 0 0 0 0 0 0 0 0 0 0 0
344 22.1580 9.9560 23.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
345 21.7380 9.4450 22.3670 N 0 0 0 0 0 0 0 0 0 0 0 0
346 21.3070 12.9370 22.1820 O 0 0 0 0 0 0 0 0 0 0 0 0
347 21.5180 11.7630 22.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
348 22.0160 11.2920 23.6430 N 0 0 0 0 0 0 0 0 0 0 0 0
349 21.2400 10.5640 21.5800 C 0 0 1 0 0 0 0 0 0 0 0 0
350 22.6590 9.2240 24.5370 N 0 0 0 0 0 0 0 0 0 0 0 0
351 22.0010 10.7000 20.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
352 19.7110 10.4760 21.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
353 22.3150 12.0980 24.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
354 21.0470 12.4840 25.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
355 20.6470 11.7740 26.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
356 19.4310 12.1180 27.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
357 18.6170 13.1760 26.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
358 19.0220 13.8920 25.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
359 20.2380 13.5470 25.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
360 24.3110 9.9210 20.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
361 24.0210 11.7480 19.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
362 23.4670 11.0980 20.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
363 3 2 1 0
364 5 4 2 0
365 6 5 1 0
366 6 2 1 0
367 7 3 1 0
368 7 5 1 0
369 8 2 2 0
370 9 7 1 0
371 7 10 1 6
372 11 6 1 0
373 12 11 1 0
374 13 12 2 0
375 14 13 1 0
376 15 14 2 0
377 16 15 1 0
378 16 1 1 0
379 17 16 2 0
380 17 12 1 0
381 20 18 1 0
382 20 9 1 0
383 20 19 1 0
384 M END
385 $$$$