Hi, I'm running into problems when I try to kekulize carbazole.
The description I start with is that all the bonds are marked as Bond::AROMATIC and I do setIsAromatic(true) on all the atoms (which are all non-hydrogens). The explicitValence() for the N is 3. MolOps::Kekulize() fails in that case, "Can't kekulize mol". If I add single bonds to hydrogens (including a hydrogens on the N) then MolOps::Kekulize() works. So my question is, how should I adjust the molecule description in the first case so that MolOps::Kekulize() works without hydrogens too? Thanks, Paul. ------------------------------------------------------------------------------ Nokia and AT&T present the 2010 Calling All Innovators-North America contest Create new apps & games for the Nokia N8 for consumers in U.S. and Canada $10 million total in prizes - $4M cash, 500 devices, nearly $6M in marketing Develop with Nokia Qt SDK, Web Runtime, or Java and Publish to Ovi Store http://p.sf.net/sfu/nokia-dev2dev _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
