Mercurial > repos > iuc > diffdock

comparison test-data/1a0q_ligand.sdf @ 0:bfba870d3537 draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/main/tools/diffdock/ commit b0db941a49bdfaa799b10cd68f9b7d8509f608d2
author iuc
date Thu, 03 Jul 2025 13:43:38 +0000
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:bfba870d3537
1 1a0q_ligand
2 -I-interpret-
3
4 45 45 0 0 0 0 0 0 0 0999 V2000
5 13.3050 20.7000 59.4050 C 0 0 0 0 0
6 12.4520 19.8420 58.4700 C 0 0 0 0 0
7 12.0320 18.5340 59.1240 C 0 0 0 0 0
8 11.2470 17.6310 58.1880 C 0 0 0 0 0
9 12.1070 17.1040 57.0260 C 0 0 0 0 0
10 14.7350 20.9920 55.3470 C 0 0 0 0 0
11 15.1480 21.1380 54.0250 C 0 0 0 0 0
12 16.3840 21.7100 53.7410 C 0 0 0 0 0
13 17.2110 22.1400 54.7700 C 0 0 0 0 0
14 16.7990 21.9980 56.0940 C 0 0 0 0 0
15 15.5620 21.4200 56.3890 C 0 0 0 0 0
16 12.7980 20.9330 61.8050 C 0 0 0 0 0
17 11.7430 20.6960 64.1740 C 0 0 0 0 0
18 11.8610 21.4970 62.8700 C 0 0 0 0 0
19 11.1530 19.2930 64.0350 C 0 0 0 0 0
20 12.9990 22.5100 57.5130 O 0 0 0 0 0
21 14.5790 22.9640 59.4710 O 0 0 0 0 0
22 15.1750 21.2220 57.7500 O 0 0 0 0 0
23 13.7620 20.2300 62.1210 O 0 0 0 0 0
24 11.9380 18.3450 64.0180 O 0 0 0 0 0
25 9.9630 19.1340 64.3110 O 0 0 0 0 0
26 12.4830 21.1820 60.5180 N 0 0 0 0 0
27 13.9840 22.0210 58.4990 P 0 0 0 0 0
28 14.1209 20.1098 59.8222 H 0 0 0 0 0
29 13.0452 19.6068 57.5863 H 0 0 0 0 0
30 11.5516 20.4026 58.2187 H 0 0 0 0 0
31 11.3891 18.7761 59.9703 H 0 0 0 0 0
32 12.9373 18.0028 59.4179 H 0 0 0 0 0
33 10.4279 18.2128 57.7653 H 0 0 0 0 0
34 10.8936 16.7746 58.7623 H 0 0 0 0 0
35 12.4856 17.9452 56.4453 H 0 0 0 0 0
36 12.9436 16.5309 57.4257 H 0 0 0 0 0
37 11.4989 16.4640 56.3868 H 0 0 0 0 0
38 13.7665 20.5438 55.5690 H 0 0 0 0 0
39 14.5026 20.8040 53.2126 H 0 0 0 0 0
40 16.7048 21.8211 52.7052 H 0 0 0 0 0
41 18.1789 22.5870 54.5433 H 0 0 0 0 0
42 17.4450 22.3395 56.9028 H 0 0 0 0 0
43 11.0658 21.2543 64.8204 H 0 0 0 0 0
44 12.7572 20.5695 64.5528 H 0 0 0 0 0
45 10.8656 21.4978 62.4257 H 0 0 0 0 0
46 12.2711 22.4677 63.1487 H 0 0 0 0 0
47 15.1947 22.4925 60.0369 H 0 0 0 0 0
48 9.5112 19.9802 64.2737 H 0 0 0 0 0
49 11.6440 21.7243 60.3121 H 0 0 0 0 0
50 1 23 1 0 0 0
51 1 22 1 0 0 0
52 1 2 1 0 0 0
53 2 3 1 0 0 0
54 3 4 1 0 0 0
55 4 5 1 0 0 0
56 22 12 1 0 0 0
57 12 19 2 0 0 0
58 12 14 1 0 0 0
59 14 13 1 0 0 0
60 13 15 1 0 0 0
61 15 20 2 0 0 0
62 15 21 1 0 0 0
63 23 16 2 0 0 0
64 23 17 1 0 0 0
65 23 18 1 0 0 0
66 18 11 1 0 0 0
67 11 10 4 0 0 0
68 11 6 4 0 0 0
69 6 7 4 0 0 0
70 7 8 4 0 0 0
71 8 9 4 0 0 0
72 9 10 4 0 0 0
73 1 24 1 0 0 0
74 2 25 1 0 0 0
75 2 26 1 0 0 0
76 3 27 1 0 0 0
77 3 28 1 0 0 0
78 4 29 1 0 0 0
79 4 30 1 0 0 0
80 5 31 1 0 0 0
81 5 32 1 0 0 0
82 5 33 1 0 0 0
83 6 34 1 0 0 0
84 7 35 1 0 0 0
85 8 36 1 0 0 0
86 9 37 1 0 0 0
87 10 38 1 0 0 0
88 13 39 1 0 0 0
89 13 40 1 0 0 0
90 14 41 1 0 0 0
91 14 42 1 0 0 0
92 17 43 1 0 0 0
93 21 44 1 0 0 0
94 22 45 1 0 0 0
95 M END
96 $$$$