On Aug 18, 2011, at 5:28 AM, Jurgens de Bruin wrote: > What I would like to know is which atoms belong to the same Ring-Structure. > Any help on how to do this would be great.
Well, I'd get mol.GetSSSR() and then loop through all the atoms in each OBRing: http://openbabel.org/api/2.3/classOpenBabel_1_1OBRing.shtml Hope that helps, -Geoff ------------------------------------------------------------------------------ Get a FREE DOWNLOAD! and learn more about uberSVN rich system, user administration capabilities and model configuration. Take the hassle out of deploying and managing Subversion and the tools developers use with it. http://p.sf.net/sfu/wandisco-d2d-2 _______________________________________________ OpenBabel-scripting mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-scripting
