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Gabriele Corso
2023-02-11 12:33:49 -05:00
parent 83993e9ee5
commit b7259b9584
3 changed files with 6483 additions and 0 deletions
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102
data/1a0q/1a0q_ligand.mol2 Normal file
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###
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
###
@<TRIPOS>MOLECULE
1a0q_ligand
43 43 1 0 0
SMALL
GAST_HUCK
@<TRIPOS>ATOM
1 H1 14.1246 20.0884 59.8102 H 1 HEP 0.0789
2 H2 13.0346 19.6157 57.5648 H 1 HEP 0.0304
3 H3 11.5496 20.4069 58.1936 H 1 HEP 0.0304
4 C1 13.3050 20.7000 59.4050 C.3 1 HEP 0.1347
5 C2 12.4520 19.8420 58.4700 C.3 1 HEP -0.0110
6 C3 12.0320 18.5340 59.1240 C.3 1 HEP -0.0496
7 C4 11.2470 17.6310 58.1880 C.3 1 HEP -0.0558
8 C5 12.1070 17.1040 57.0260 C.3 1 HEP -0.0653
9 C6 14.7350 20.9920 55.3470 C.ar 1 HEP -0.0274
10 C7 15.1480 21.1380 54.0250 C.ar 1 HEP -0.0694
11 C8 16.3840 21.7100 53.7410 C.ar 1 HEP -0.0720
12 C9 17.2110 22.1400 54.7700 C.ar 1 HEP -0.0694
13 C10 16.7990 21.9980 56.0940 C.ar 1 HEP -0.0274
14 C11 15.5620 21.4200 56.3890 C.ar 1 HEP 0.1277
15 C12 12.7980 20.9330 61.8050 C.2 1 HEP 0.1791
16 C13 11.7430 20.6960 64.1740 C.3 1 HEP 0.0171
17 C14 11.8610 21.4970 62.8700 C.3 1 HEP 0.0487
18 C15 11.1530 19.2930 64.0350 C.2 1 HEP 0.0370
19 O1P 12.9990 22.5100 57.5130 O.co2 1 HEP -0.6142
20 O2P 14.5790 22.9640 59.4710 O.co2 1 HEP -0.6142
21 O3P 15.1750 21.2220 57.7500 O.3 1 HEP -0.2198
22 O4 13.7620 20.2300 62.1210 O.2 1 HEP -0.3969
23 O5 11.9380 18.3450 64.0180 O.co2 1 HEP -0.5689
24 O6 9.9630 19.1340 64.3110 O.co2 1 HEP -0.5689
25 N1 12.4830 21.1820 60.5180 N.am 1 HEP -0.2657
26 P 13.9840 22.0210 58.4990 P.3 1 HEP 0.1728
27 H4 11.4048 18.7639 59.9979 H 1 HEP 0.0266
28 H5 12.9357 17.9993 59.4517 H 1 HEP 0.0266
29 H6 10.4025 18.2006 57.7728 H 1 HEP 0.0263
30 H7 10.8645 16.7740 58.7617 H 1 HEP 0.0263
31 H8 11.4943 16.4579 56.3801 H 1 HEP 0.0230
32 H9 12.9517 16.5253 57.4280 H 1 HEP 0.0230
33 H10 12.4897 17.9520 56.4391 H 1 HEP 0.0230
34 H11 13.7718 20.5463 55.5678 H 1 HEP 0.0554
35 H12 14.5062 20.8058 53.2170 H 1 HEP 0.0591
36 H13 16.7030 21.8205 52.7109 H 1 HEP 0.0530
37 H14 18.1736 22.5845 54.5445 H 1 HEP 0.0591
38 H15 17.4414 22.3376 56.8984 H 1 HEP 0.0554
39 H16 11.1034 21.2654 64.8645 H 1 HEP 0.0455
40 H17 12.7508 20.5984 64.6038 H 1 HEP 0.0455
41 H18 10.8560 21.5655 62.4282 H 1 HEP 0.0520
42 H19 12.2175 22.5050 63.1285 H 1 HEP 0.0520
43 H20 11.6605 21.7137 60.3162 H 1 HEP 0.1870
@<TRIPOS>BOND
1 4 26 1
2 4 25 1
3 4 5 1
4 5 6 1
5 6 7 1
6 7 8 1
7 25 15 am
8 15 22 2
9 15 17 1
10 17 16 1
11 16 18 1
12 18 23 ar
13 18 24 ar
14 26 19 ar
15 26 20 ar
16 26 21 1
17 21 14 1
18 14 13 ar
19 14 9 ar
20 9 10 ar
21 10 11 ar
22 11 12 ar
23 12 13 ar
24 4 1 1
25 5 2 1
26 5 3 1
27 6 27 1
28 6 28 1
29 7 29 1
30 7 30 1
31 8 31 1
32 8 32 1
33 8 33 1
34 9 34 1
35 10 35 1
36 11 36 1
37 12 37 1
38 13 38 1
39 16 39 1
40 16 40 1
41 17 41 1
42 17 42 1
43 25 43 1
@<TRIPOS>SUBSTRUCTURE
1 HEP 1

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data/1a0q/1a0q_ligand.sdf Normal file
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1a0q_ligand
-I-interpret-
45 45 0 0 0 0 0 0 0 0999 V2000
13.3050 20.7000 59.4050 C 0 0 0 0 0
12.4520 19.8420 58.4700 C 0 0 0 0 0
12.0320 18.5340 59.1240 C 0 0 0 0 0
11.2470 17.6310 58.1880 C 0 0 0 0 0
12.1070 17.1040 57.0260 C 0 0 0 0 0
14.7350 20.9920 55.3470 C 0 0 0 0 0
15.1480 21.1380 54.0250 C 0 0 0 0 0
16.3840 21.7100 53.7410 C 0 0 0 0 0
17.2110 22.1400 54.7700 C 0 0 0 0 0
16.7990 21.9980 56.0940 C 0 0 0 0 0
15.5620 21.4200 56.3890 C 0 0 0 0 0
12.7980 20.9330 61.8050 C 0 0 0 0 0
11.7430 20.6960 64.1740 C 0 0 0 0 0
11.8610 21.4970 62.8700 C 0 0 0 0 0
11.1530 19.2930 64.0350 C 0 0 0 0 0
12.9990 22.5100 57.5130 O 0 0 0 0 0
14.5790 22.9640 59.4710 O 0 0 0 0 0
15.1750 21.2220 57.7500 O 0 0 0 0 0
13.7620 20.2300 62.1210 O 0 0 0 0 0
11.9380 18.3450 64.0180 O 0 0 0 0 0
9.9630 19.1340 64.3110 O 0 0 0 0 0
12.4830 21.1820 60.5180 N 0 0 0 0 0
13.9840 22.0210 58.4990 P 0 0 0 0 0
14.1209 20.1098 59.8222 H 0 0 0 0 0
13.0452 19.6068 57.5863 H 0 0 0 0 0
11.5516 20.4026 58.2187 H 0 0 0 0 0
11.3891 18.7761 59.9703 H 0 0 0 0 0
12.9373 18.0028 59.4179 H 0 0 0 0 0
10.4279 18.2128 57.7653 H 0 0 0 0 0
10.8936 16.7746 58.7623 H 0 0 0 0 0
12.4856 17.9452 56.4453 H 0 0 0 0 0
12.9436 16.5309 57.4257 H 0 0 0 0 0
11.4989 16.4640 56.3868 H 0 0 0 0 0
13.7665 20.5438 55.5690 H 0 0 0 0 0
14.5026 20.8040 53.2126 H 0 0 0 0 0
16.7048 21.8211 52.7052 H 0 0 0 0 0
18.1789 22.5870 54.5433 H 0 0 0 0 0
17.4450 22.3395 56.9028 H 0 0 0 0 0
11.0658 21.2543 64.8204 H 0 0 0 0 0
12.7572 20.5695 64.5528 H 0 0 0 0 0
10.8656 21.4978 62.4257 H 0 0 0 0 0
12.2711 22.4677 63.1487 H 0 0 0 0 0
15.1947 22.4925 60.0369 H 0 0 0 0 0
9.5112 19.9802 64.2737 H 0 0 0 0 0
11.6440 21.7243 60.3121 H 0 0 0 0 0
1 23 1 0 0 0
1 22 1 0 0 0
1 2 1 0 0 0
2 3 1 0 0 0
3 4 1 0 0 0
4 5 1 0 0 0
22 12 1 0 0 0
12 19 2 0 0 0
12 14 1 0 0 0
14 13 1 0 0 0
13 15 1 0 0 0
15 20 2 0 0 0
15 21 1 0 0 0
23 16 2 0 0 0
23 17 1 0 0 0
23 18 1 0 0 0
18 11 1 0 0 0
11 10 4 0 0 0
11 6 4 0 0 0
6 7 4 0 0 0
7 8 4 0 0 0
8 9 4 0 0 0
9 10 4 0 0 0
1 24 1 0 0 0
2 25 1 0 0 0
2 26 1 0 0 0
3 27 1 0 0 0
3 28 1 0 0 0
4 29 1 0 0 0
4 30 1 0 0 0
5 31 1 0 0 0
5 32 1 0 0 0
5 33 1 0 0 0
6 34 1 0 0 0
7 35 1 0 0 0
8 36 1 0 0 0
9 37 1 0 0 0
10 38 1 0 0 0
13 39 1 0 0 0
13 40 1 0 0 0
14 41 1 0 0 0
14 42 1 0 0 0
17 43 1 0 0 0
21 44 1 0 0 0
22 45 1 0 0 0
M END
$$$$

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data/1a0q/1a0q_protein_processed.pdb Normal file
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