Mercurial > repos > bgruening > sucos_max_score

comparison test-data/cluster2.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 10 10 0 0 0 0 0 0 0 0999 V2000
5 24.4730 11.1990 19.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
6 25.5530 12.0600 20.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
7 23.9840 11.0460 18.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
8 23.8330 10.4330 20.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
9 26.1360 12.7690 19.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
10 24.5550 11.7420 17.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
11 22.3160 10.6870 21.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
12 25.6290 12.6010 17.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
13 21.6740 10.0940 22.2270 N 0 0 0 0 0 0 0 0 0 0 0 0
14 26.1850 13.2880 16.6940 O 0 0 0 0 0 0 0 0 0 0 0 0
15 2 1 2 0
16 3 1 1 0
17 4 1 1 0
18 5 2 1 0
19 6 3 2 0
20 7 4 1 0
21 8 6 1 0
22 8 5 2 0
23 9 7 1 0
24 10 8 1 0
25 M END
26 $$$$
27
28 RDKit 3D
29
30 11 11 0 0 0 0 0 0 0 0999 V2000
31 23.8350 12.2020 19.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
32 23.4520 11.9220 18.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
33 25.0420 12.8700 19.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
34 22.9370 11.8100 20.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
35 24.2680 12.2940 17.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
36 25.8750 13.2520 18.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
37 22.8350 10.2970 20.9620 C 0 0 1 0 0 0 0 0 0 0 0 0
38 25.4680 12.9560 17.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
39 24.1570 9.7480 21.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
40 21.7030 9.9910 21.9220 N 0 0 0 0 0 0 0 0 0 0 0 0
41 26.2630 13.3220 16.4230 O 0 0 0 0 0 0 0 0 0 0 0 0
42 2 1 2 0
43 3 1 1 0
44 4 1 1 0
45 5 2 1 0
46 6 3 2 0
47 7 4 1 0
48 8 6 1 0
49 8 5 2 0
50 7 9 1 1
51 10 7 1 0
52 11 8 1 0
53 M END
54 $$$$
55
56 RDKit 3D
57
58 12 12 0 0 0 0 0 0 0 0999 V2000
59 26.5880 11.6480 19.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
60 25.9260 11.0670 20.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
61 25.8770 11.8420 17.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
62 28.0300 12.0720 19.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
63 24.5820 10.6900 20.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
64 24.5420 11.4720 17.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
65 26.4990 12.4120 16.8870 O 0 0 0 0 0 0 0 0 0 0 0 0
66 28.9860 10.8940 19.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
67 23.8950 10.8910 18.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
68 23.8700 10.0590 21.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
69 22.8110 11.0000 21.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
70 21.6380 10.2010 22.3970 N 0 0 0 0 0 0 0 0 0 0 0 0
71 2 1 2 0
72 3 1 1 0
73 4 1 1 0
74 5 2 1 0
75 6 3 2 0
76 7 3 1 0
77 8 4 1 0
78 9 5 2 0
79 9 6 1 0
80 10 5 1 0
81 11 10 1 0
82 12 11 1 0
83 M END
84 $$$$
85
86 RDKit 3D
87
88 16 17 0 0 0 0 0 0 0 0999 V2000
89 26.3090 11.5670 19.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
90 27.7750 11.8580 19.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
91 25.5460 10.8930 20.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
92 25.6820 11.9660 17.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
93 27.9150 13.1100 20.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
94 28.4910 10.6030 19.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
95 24.1900 10.6200 19.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
96 24.3290 11.7060 17.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
97 26.3920 12.6330 16.9610 O 0 0 0 0 0 0 0 0 0 0 0 0
98 29.3630 13.3270 20.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
99 29.8080 10.8590 20.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
100 23.5890 11.0260 18.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
101 23.3960 9.8840 20.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
102 29.7810 12.1210 21.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
103 22.0220 10.5180 21.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
104 21.2950 9.8120 22.2580 N 0 0 0 0 0 0 0 0 0 0 0 0
105 2 1 1 0
106 3 1 2 0
107 4 1 1 0
108 5 2 1 0
109 6 2 1 0
110 7 3 1 0
111 8 4 2 0
112 9 4 1 0
113 10 5 1 0
114 11 6 1 0
115 12 7 2 0
116 12 8 1 0
117 13 7 1 0
118 14 11 1 0
119 14 10 1 0
120 15 13 1 0
121 16 15 1 0
122 M END
123 $$$$
124
125 RDKit 3D
126
127 18 20 0 0 0 0 0 0 0 0999 V2000
128 28.6970 10.5240 20.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
129 27.9220 11.6800 20.9560 N 0 0 0 0 0 0 0 0 0 0 0 0
130 28.7880 12.6650 21.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
131 27.0810 12.2010 19.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
132 27.4190 13.2930 19.2740 N 0 0 0 0 0 0 0 0 0 0 0 0
133 26.6450 13.8320 18.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
134 25.4810 13.2870 17.9980 N 0 0 0 0 0 0 0 0 0 0 0 0
135 25.0290 12.1840 18.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
136 23.7860 11.6150 18.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
137 23.3430 10.5040 18.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
138 24.1080 9.9180 19.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
139 25.3250 10.4360 20.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
140 25.8200 11.5870 19.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
141 27.1160 14.9710 17.6690 N 0 0 0 0 0 0 0 0 0 0 0 0
142 27.3480 16.1150 18.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
143 27.6660 17.2890 17.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
144 26.8670 16.9430 16.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
145 26.3130 15.5200 16.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
146 2 1 1 0
147 3 2 1 0
148 4 2 1 0
149 5 4 2 0
150 6 5 1 0
151 7 6 2 0
152 8 7 1 0
153 9 8 2 0
154 10 9 1 0
155 11 10 2 0
156 12 11 1 0
157 13 12 2 0
158 13 8 1 0
159 13 4 1 0
160 14 6 1 0
161 15 14 1 0
162 16 15 1 0
163 17 16 1 0
164 18 14 1 0
165 18 17 1 0
166 M END
167 $$$$