Hi TJ, On Mon, Jan 10, 2011 at 2:37 AM, TJ O'Donnell <t...@acm.org> wrote: > Thanks Greg. I compiled in the changes and that molfile works fine > now, but..... > Here are four new examples of molfiles that convert to mol and smiles just > fine, but the resulting smiles won't parse properly back to a mol. > > Can you take a look?
Thanks for finding another good bug. The problem here is caused, as you probably guessed, by the size of the molecules (specifically by the fact that more than 50 rings were open at one point during the generation of the SMILES). I will get it fixed for the release. 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
