> I am using OBMol->GetMapList to get the occurrences of fragments in > molecules. I'm not to sure that everything works correctly, though. ... > obconversion.ReadString(mol, "C1(N=C(NC(C)C)N=C(N=1)OC)NC(C)C"); ... > smartsPattern.Init( "N" );
The SMARTS pattern "N" matches only non-aromatic nitrogen atoms. There are two in your SMILES: the two amines. The aromatic nitrogens will not match "N" but would match "[#14]" http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html Hope that helps, -Geoff ------------------------------------------------------------------------------ This SF.net email is sponsored by Sprint What will you do first with EVO, the first 4G phone? Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
