openbabel/openbabel — pull request #112 by mwojcikowski (2014-11-24 12:35:52+00:00)
Title: Read and write UCSF Dock docking scores from comments

An option to parse comments provided by UCSF Dock and Chimera. Mol2 writer is also capable to write properties from other sources, like SDF.

Example of such comments:
```
##########	Name:	ZINC04087362
##########	HA_RMSDs:	10.5487
##########	HA_RMSDh:	10.5466
##########	HA_RMSDm:	5.8751
##########	Cluster Size:	19
##########	Grid Score:	-45.986282
##########	Grid_vdw:	-38.770088
##########	Grid_es:	-7.216196
##########	Int_energy:	9.837175

@MOLECULE
ZINC04087362
....
```

Note:
There is a bug, although I'm not proficient enough in C to fix that - if N molecules are skipped using "-l" option, then comments for first molecule are lost. I guess MOL2Format::SkipObjects needs to check if line "m-2" has # at the beginning, and then skip few lines back (until hashed lines finishes).