> I have a thought about mol2 files form Dock program, which contain > additional information in commentary (###). Those information is being lost > during openbabel operations, which is a pity. I'd like to propose a in/out > option for mol2 for Dock'ed mol2's to read/write compatible information from > those files. Especially conformer ID is important for further anylisis. > Simmilar approach is used with pdbqt's contained in Autodock's .dlg files.
If you can give us a selection of example files and a list of what information you'd like retained, it's fairly easy to patch the parsers. Cheers, -Geoff ------------------------------------------------------------------------------ Better than sec? Nothing is better than sec when it comes to monitoring Big Data applications. Try Boundary one-second resolution app monitoring today. Free. http://p.sf.net/sfu/Boundary-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
