On 6 June 2011 04:18, Geoffrey Hutchison <[email protected]> wrote: >> You're right. We just set that to zero whatever the input. Open Babel >> does not have code to determine whether a molecule is chiral or not. > > Well, there is OBMol::IsChiral() -- I just didn't know about this particular > flag. > > Should be fixed in SVN trunk, r4511. If you can, please check your script, > but it looks OK to me now.
Well, I guess that's a first approximation - but it only checks whether the molecule has a chiral C or N. The general problem is more complex (think of meso compounds). - Noel ------------------------------------------------------------------------------ Simplify data backup and recovery for your virtual environment with vRanger. Installation's a snap, and flexible recovery options mean your data is safe, secure and there when you need it. Discover what all the cheering's about. Get your free trial download today. http://p.sf.net/sfu/quest-dev2dev2 _______________________________________________ OpenBabel-scripting mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-scripting
