Mercurial > repos > iuc > diffdock
diff test-data/1a0q_ligand.sdf @ 0:bfba870d3537 draft default tip
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 |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/1a0q_ligand.sdf Thu Jul 03 13:43:38 2025 +0000 @@ -0,0 +1,96 @@ +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 +$$$$