Mercurial > repos > bgruening > autodock_vina
diff test-data/input_ligands.sdf @ 7:7b2f205b3f68 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
| author | bgruening |
|---|---|
| date | Wed, 02 Oct 2019 12:49:30 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/input_ligands.sdf Wed Oct 02 12:49:30 2019 -0400 @@ -0,0 +1,190 @@ + + OpenBabel06051719483D + + 18 19 0 0 0 0 2 V2000 + 29.0700 -43.2240 73.7660 C 0 0 0 0 0 + 36.2650 -44.8070 74.9140 C 0 0 0 0 0 + 37.1260 -44.6280 73.8270 C 0 0 0 0 0 + 38.5050 -44.6030 73.9960 C 0 0 0 0 0 + 39.0530 -44.7650 75.2580 C 0 0 0 0 0 + 38.2200 -44.9420 76.3450 C 0 0 0 0 0 + 36.8400 -44.9680 76.1790 C 0 0 0 0 0 + 30.0630 -44.1750 73.1160 C 0 0 0 0 0 + 29.4310 -45.1480 72.1250 C 0 0 0 0 0 + 32.0050 -44.9160 74.3360 C 0 0 0 0 0 + 32.8370 -45.6680 73.5100 C 0 0 0 0 0 + 34.2080 -45.6230 73.7110 C 0 0 0 0 0 + 34.7860 -44.8390 74.7200 C 0 0 0 0 0 + 33.9230 -44.0930 75.5330 C 0 0 0 0 0 + 32.5490 -44.1280 75.3490 C 0 0 0 0 0 + 30.2050 -45.7640 71.3670 O 0 0 0 0 0 + 28.1910 -45.2760 72.1490 O 0 0 0 0 0 + 30.6380 -44.9430 74.1670 O 0 0 0 0 0 + 1 8 1 0 0 0 + 2 3 2 0 0 0 + 2 7 1 0 0 0 + 2 13 1 0 0 0 + 3 4 1 0 0 0 + 4 5 2 0 0 0 + 5 6 1 0 0 0 + 6 7 2 0 0 0 + 8 9 1 0 0 0 + 8 18 1 0 0 0 + 9 16 2 0 0 0 + 9 17 1 0 0 0 + 10 11 2 0 0 0 + 10 15 1 0 0 0 + 10 18 1 0 0 0 + 11 12 1 0 0 0 + 12 13 2 0 0 0 + 13 14 1 0 0 0 + 14 15 2 0 0 0 +M CHG 1 17 -1 +M END +$$$$ + + OpenBabel06051719493D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 43.8380 -40.5050 75.5450 C 0 0 0 0 0 + 37.8220 -44.0850 71.6600 C 0 0 0 0 0 + 37.5780 -43.4290 69.4150 C 0 0 0 0 0 + 40.3050 -44.0100 74.8240 C 0 0 0 0 0 + 42.7750 -41.1180 74.6630 C 0 0 0 0 0 + 42.0430 -42.2190 75.0860 C 0 0 0 0 0 + 41.0610 -42.8130 74.2970 C 0 0 0 0 0 + 40.8220 -42.2590 73.0290 C 0 0 0 0 0 + 41.5460 -41.1500 72.5640 C 0 0 0 0 0 + 42.5160 -40.6050 73.4010 C 0 0 0 0 0 + 41.3160 -40.5470 71.2050 C 0 0 0 0 0 + 38.5590 -43.1100 72.5360 C 0 0 0 0 0 + 39.8270 -42.8380 72.1770 N 0 0 0 0 0 + 37.9900 -42.6530 73.5190 O 0 0 0 0 0 + 38.3500 -44.1660 70.3600 O 0 0 0 0 0 + 1 5 1 0 0 0 + 2 12 1 0 0 0 + 2 15 1 0 0 0 + 3 15 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 7 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 13 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 12 13 1 0 0 0 + 12 14 2 0 0 0 +M END +$$$$ + + OpenBabel06051719503D + + 15 15 0 0 0 0 2 V2000 + 30.4200 -44.6760 75.3810 C 0 0 0 0 0 + 34.1940 -44.4600 79.0210 C 0 0 0 0 0 + 32.8220 -44.8070 75.5180 C 0 0 0 0 0 + 32.9030 -44.5470 76.8690 C 0 0 0 0 0 + 34.1120 -44.7350 77.5380 C 0 0 0 0 0 + 35.2440 -45.1700 76.8480 C 0 0 0 0 0 + 35.1680 -45.4350 75.4980 C 0 0 0 0 0 + 33.9580 -45.2430 74.8220 C 0 0 0 0 0 + 33.3100 -46.7470 73.1260 C 0 0 0 0 0 + 37.3690 -46.4220 75.2800 C 0 0 0 0 0 + 31.6970 -44.6680 74.7450 O 0 0 0 0 0 + 33.8850 -45.4900 73.4700 O 0 0 0 0 0 + 36.2050 -45.8370 74.6970 O 0 0 0 0 0 + 35.2420 -43.9560 79.4700 O 0 0 0 0 0 + 33.2140 -44.7540 79.7160 O 0 0 0 0 0 + 1 11 1 0 0 0 + 2 5 1 0 0 0 + 2 14 2 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 3 8 1 0 0 0 + 3 11 1 0 0 0 + 4 5 1 0 0 0 + 5 6 2 0 0 0 + 6 7 1 0 0 0 + 7 8 2 0 0 0 + 7 13 1 0 0 0 + 8 12 1 0 0 0 + 9 12 1 0 0 0 + 10 13 1 0 0 0 +M CHG 1 15 -1 +M END +$$$$ + + OpenBabel06051719513D + + 14 14 0 0 0 0 2 V2000 + 38.2930 -46.7110 80.9370 C 0 0 0 0 0 + 36.9850 -45.5210 75.2940 C 0 0 0 0 0 + 38.8660 -45.6010 80.0750 C 0 0 0 0 0 + 37.8540 -45.1340 79.0500 C 0 0 0 0 0 + 38.3500 -44.0300 76.8380 C 0 0 0 0 0 + 37.0480 -44.5100 76.2540 C 0 0 0 0 0 + 35.8360 -43.9670 76.6710 C 0 0 0 0 0 + 34.6180 -44.3960 76.1610 C 0 0 0 0 0 + 34.6010 -45.3970 75.2120 C 0 0 0 0 0 + 35.7770 -45.9630 74.7700 C 0 0 0 0 0 + 38.2970 -43.9040 78.3260 N 0 0 0 0 0 + 39.3030 -44.5290 80.9000 O 0 0 0 0 0 + 38.4490 -46.2630 74.7020 Cl 0 0 0 0 0 + 35.8410 -42.7060 77.8780 Cl 0 0 0 0 0 + 1 3 1 0 0 0 + 2 6 2 0 0 0 + 2 10 1 0 0 0 + 2 13 1 0 0 0 + 3 4 1 0 0 0 + 3 12 1 0 0 0 + 4 11 1 0 0 0 + 5 6 1 0 0 0 + 5 11 1 0 0 0 + 6 7 1 0 0 0 + 7 8 2 0 0 0 + 7 14 1 0 0 0 + 8 9 1 0 0 0 + 9 10 2 0 0 0 +M CHG 1 11 1 +M END +$$$$ + + OpenBabel06051719513D + + 15 17 0 0 0 0 0 0 0 0999 V2000 + 29.2630 -45.1730 73.8460 C 0 0 0 0 0 + 37.5430 -46.6210 74.5090 C 0 0 0 0 0 + 38.7930 -46.0820 74.2450 C 0 0 0 0 0 + 30.3800 -44.8860 74.6890 C 0 0 0 0 0 + 31.5430 -45.3560 74.1430 C 0 0 0 0 0 + 29.5870 -45.8960 72.7630 C 0 0 0 0 0 + 32.8720 -45.3610 74.7260 C 0 0 0 0 0 + 33.2370 -45.1090 76.0240 C 0 0 0 0 0 + 34.5780 -45.4470 76.2870 C 0 0 0 0 0 + 35.3120 -45.5650 75.1170 C 0 0 0 0 0 + 36.7240 -45.5570 74.8040 C 0 0 0 0 0 + 38.7610 -44.7530 74.3540 N 0 0 0 0 0 + 37.4840 -44.4410 74.6930 N 0 0 0 0 0 + 31.2660 -45.9980 72.5700 S 0 0 0 0 0 + 34.2600 -45.7390 73.7630 S 0 0 0 0 0 + 1 4 1 0 0 0 + 1 6 2 0 0 0 + 2 3 1 0 0 0 + 2 11 2 0 0 0 + 3 12 2 0 0 0 + 4 5 2 0 0 0 + 5 7 1 0 0 0 + 5 14 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 15 1 0 0 0 + 8 9 1 0 0 0 + 9 10 2 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 13 1 0 0 0 + 12 13 1 0 0 0 +M END +$$$$