> I would like to determine if 2 functional groups are within 1 atom from each > other.
My suggestion would actually be a modified SMARTS using the "*" character for the one atom. For example: [O*O] # matches two oxygens bonded to the same atom [O**O] # matches two oxygens on neighboring atoms Hope that helps, -Geoff ------------------------------------------------------------------------------ uberSVN's rich system and user administration capabilities and model configuration take the hassle out of deploying and managing Subversion and the tools developers use with it. Learn more about uberSVN and get a free download at: http://p.sf.net/sfu/wandisco-dev2dev _______________________________________________ OpenBabel-scripting mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-scripting
