On Wed, Jul 14, 2010 at 3:59 PM, Geoffrey Hutchison <[email protected]> wrote: >> 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
Ooops, you are right, of course. "n" matches the other 3 aromatic nitrogens. Thanks, Martin ------------------------------------------------------------------------------ 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 [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
