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 > using 1/10 of the chembl database and can try any new code changes > on the entire set of 600K molecules.
I checked some changes in yesterday that allow the RDKit to generate correct (as far as I can tell) SMILES for those molecules. Unfortunately at the moment the SMILES generated for these big molecules are not canonical. I'm going to try and get that cleared up in the next day or so before doing the release; I'll keep you posted. Best Regards, -greg ------------------------------------------------------------------------------ Gaining the trust of online customers is vital for the success of any company that requires sensitive data to be transmitted over the Web. Learn how to best implement a security strategy that keeps consumers' information secure and instills the confidence they need to proceed with transactions. http://p.sf.net/sfu/oracle-sfdevnl _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
