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 entire set of 600K molecules.
TJ On Sun, Jan 9, 2011 at 10:51 PM, Greg Landrum <greg.land...@gmail.com> wrote: > 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
