Re: [Open Babel] Principal Moment of Inertia

2012-10-26 Thread steveR
Is it possible to use the babel.exe with options to apply the ToInertialFrame() method to a set of compound? Sorry for a naive question... Steve -- View this message in context: http://forums.openbabel.org/Principal-Moment-of-Inertia-tp4655345p4655617.html Sent from the General discussion mail

Re: [Open Babel] Principal Moment of Inertia

2012-08-04 Thread Geoff Hutchison
> 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

[Open Babel] Principal Moment of Inertia

2012-08-03 Thread Kareem Khoury
Is it possible, with Open Babel to calculate the principle moment of inertia for a library of 3d compounds? Thanks -Kareem -- Live Security Virtual Conference Exclusive live event will cover all the ways today's security