> Thanks for the response. Is it not possible to rotate the molecule into the > correct frame once you have determined its point group?
That could probably be done (but isn't implemented). Reducing to the symmetry unique atoms would take a decent amount of implementation work, which I don't personally have time to do. I'm always happy to point someone to the right parts of the code, though. Hope that helps, -Geoff ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
