diffdock / examples /6w70_ligand.sdf
Simon Duerr
add test set examples
334e3a1
GG2
ModelServer 0.9.9
59 63 0 0 0 0 0 0 0 0 0
8.5320 2.5640 9.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4650 2.7080 10.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8540 3.9770 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0890 1.3510 8.8580 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5960 6.6430 11.6760 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8460 9.2980 6.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0780 7.7570 8.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7660 7.9380 11.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7240 8.5870 13.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0020 8.5590 10.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8890 7.4660 9.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7960 9.3120 4.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7040 0.2040 9.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6840 9.8710 3.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7430 9.5470 1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5460 11.1730 1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3530 11.5920 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7550 9.8660 5.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4480 10.0660 8.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4050 5.1120 9.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4880 4.8930 8.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0710 3.6360 8.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7130 6.3620 10.3560 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8530 9.0000 7.8320 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8940 9.0320 5.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6180 10.1750 2.3580 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6640 10.1500 4.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3590 6.8700 7.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1420 10.3580 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9090 8.8200 2.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8940 9.7380 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1430 9.7080 13.3960 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3030 7.8290 14.1650 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2120 9.9570 10.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8220 1.9610 10.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4350 4.0780 11.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5100 9.1080 3.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6620 0.2420 9.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3440 -0.5970 9.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5260 0.1840 10.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4450 10.8220 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4580 11.9630 2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5760 12.1690 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1420 12.0630 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0370 10.0770 6.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6710 10.9200 8.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5030 9.9540 8.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1410 5.6300 8.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4850 3.5260 7.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6760 8.6640 5.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8890 10.5370 4.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8920 9.7500 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0280 10.5980 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8120 8.8620 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1520 10.2900 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2620 8.1830 15.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9950 6.8970 13.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1570 10.1290 9.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8550 10.5850 10.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 22 2 0 0 0 0
2 3 2 0 0 0 0
2 35 1 0 0 0 0
3 20 1 0 0 0 0
3 36 1 0 0 0 0
4 13 1 0 0 0 0
5 23 1 0 0 0 0
5 8 2 0 0 0 0
6 25 2 0 0 0 0
6 18 1 0 0 0 0
6 24 1 0 0 0 0
7 24 1 0 0 0 0
7 28 2 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 9 1 0 0 0 0
9 32 2 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 11 2 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 25 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 31 1 0 0 0 0
15 30 2 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 29 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 27 2 0 0 0 0
18 45 1 0 0 0 0
19 24 1 0 0 0 0
19 34 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 23 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
25 50 1 0 0 0 0
27 51 1 0 0 0 0
29 31 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
M END
> <model_server_result.job_id>
jhYbiAhZngEaKGexZ2WIZQ
> <model_server_result.datetime_utc>
2022-10-10 01:28:25
> <model_server_result.server_version>
0.9.9
> <model_server_result.query_name>
ligand
> <model_server_result.source_id>
pdb-bcif
> <model_server_result.entry_id>
6w70
> <model_server_params.name>
atom_site
> <model_server_params.value>
{"label_asym_id":"E","auth_seq_id":303}
> <model_server_stats.io_time_ms>
49
> <model_server_stats.parse_time_ms>
60
> <model_server_stats.create_model_time_ms>
10
> <model_server_stats.query_time_ms>
220
> <model_server_stats.encode_time_ms>
0
> <model_server_stats.element_count>
59
$$$$