Mercurial > repos > bgruening > openduck_chunk
diff test-data/ligand_wqb.mol @ 0:89c3bd4f50a3 draft default tip
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
| author | bgruening |
|---|---|
| date | Thu, 16 Apr 2020 08:25:04 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligand_wqb.mol Thu Apr 16 08:25:04 2020 -0400 @@ -0,0 +1,39 @@ +ligand.pdb + OpenBabel03242012003D + + 15 16 0 0 1 0 0 0 0 0999 V2000 + 15.4350 16.8530 20.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 16.5900 17.0760 19.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7440 17.0260 18.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6650 17.7690 17.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3420 18.3730 16.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3430 19.1170 15.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.4900 17.3220 20.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 + 17.0380 17.3010 21.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.7020 17.5270 23.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.8750 17.4100 24.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 + 15.4120 17.0790 24.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7400 16.8560 23.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5080 16.5760 23.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6460 16.9830 21.8390 C 0 0 1 0 0 0 0 0 0 0 0 0 + 18.9000 17.7960 23.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 15 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 1 1 6 0 0 0 + 14 8 1 0 0 0 0 + 14 12 1 0 0 0 0 +M END +> <SCORE.DUCK_WQB> +-0.015815293149895382 +$$$$