Hi, here is something that has bugged me for some time now and is quite an annoying misfeature of MOL2Format::WriteMolecule(). In line 591 of src/formats/mol2format.cpp (checked out just a minute ago) the residue name is appended with its number (res->GetNum()).
The practical problem is that whenever I change the residue name to a desired string in my Python script I get a modified residue on output. This is obviously exacerbated by multiple read/writes. If this is really a vital option to some I think it should be possible to switch this off with a write option. Cheers, Hannes. -- Scanned by iCritical. ------------------------------------------------------------------------------ Want fast and easy access to all the code in your enterprise? Index and search up to 200,000 lines of code with a free copy of Black Duck® Code Sight™ - the same software that powers the world's largest code search on Ohloh, the Black Duck Open Hub! Try it now. http://p.sf.net/sfu/bds _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
