[Rdkit-discuss] kekulizing carbazole

2010-10-31 Thread Paul Emsley
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

Re: [Rdkit-discuss] kekulizing carbazole

2010-10-31 Thread Greg Landrum
Hi Paul, On Sun, Oct 31, 2010 at 12:09 PM, Paul Emsley paul.ems...@bioch.ox.ac.uk wrote: 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