On Mar 13, 2011, at 3:57 AM, qiancheng shen wrote: > smarts = pybel.Smarts([F,Cl,Br,I]C1=CC=CC=C1) > matched_list = smarts.findall(sdf) > /**End**/ > Can't find any matched molecule.
Right. Because that SMARTS says to match a molecule with a bunch of non-aromatic carbons connected by three double bonds. But cyclohexatriene = benzene and will be perceived as aromatic. So there cannot be any matches to a kekulized SMARTS. Hope that helps, -Geoff ------------------------------------------------------------------------------ Colocation vs. Managed Hosting A question and answer guide to determining the best fit for your organization - today and in the future. http://p.sf.net/sfu/internap-sfd2d _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
