Re: [Rdkit-discuss] can't kekulize smiles generated by Chem.MolToSmiles

2011-01-10 Thread TJ O'Donnell
Hi Greg, As usual, thanks for your quick response. Yes, these were big molecules. Let me know if you'd like me to try out any changes. I can recompile changes from subversion easily now. I discovered these four examples using 1/10 of the chembl database and can try any new code changes on the

Re: [Rdkit-discuss] can't kekulize smiles generated by Chem.MolToSmiles

2011-01-10 Thread Greg Landrum
Dear TJ, On Mon, Jan 10, 2011 at 5:49 PM, TJ O'Donnell t...@acm.org wrote: As usual, thanks for your quick response.  Yes, these were big molecules. Let me know if you'd like me to try out any changes.  I can recompile changes from subversion easily now.  I discovered these four examples

Re: [Rdkit-discuss] can't kekulize smiles generated by Chem.MolToSmiles

2011-01-10 Thread Greg Landrum
On Tue, Jan 11, 2011 at 5:09 AM, Greg Landrum greg.land...@gmail.com wrote: Dear TJ, On Mon, Jan 10, 2011 at 5:49 PM, TJ O'Donnell t...@acm.org wrote: As usual, thanks for your quick response.  Yes, these were big molecules. Let me know if you'd like me to try out any changes.  I can