> Is it possible, with Open Babel to calculate the principle moment of inertia > for a library of 3d compounds?
There's no formal API call, but it's fairly easy. There is, for example, OBMol::ToInertialFrame() which will rotate a molecule to the inertial frame of reference. You could adapt that, or call it across the library of molecules and compare. 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
