comparison test-data/ligand_wqb.mol @ 0:05c95b16823b draft default tip

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"

0:05c95b16823b

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
$$$$