Hi TJ, Andrew hit it dead on:
On Fri, Jan 7, 2011 at 3:58 AM, Andrew Dalke <da...@dalkescientific.com> wrote: > On Jan 7, 2011, at 3:22 AM, TJ O'Donnell wrote: >> [Cl-].CC(C)(C)c1[Te+]c(C(C)(C)C)cc(/C=C/C=C2C=C(C(C)(C)C)OC(C(C)(C)C)=C2)c1 >> [18:13:52] Can't kekulize mol > > Looks like it's the [Te] which should be written [te+]. > >>>> Chem.CanonSmiles("c1cc[te+]cc1") > 'c1cc[Te+]cc1' >>>> Chem.MolFromSmiles(Chem.CanonSmiles("c1cc[te+]cc1")) > [03:49:42] Can't kekulize mol > > > Another problem is with > >>>> Chem.CanonSmiles("c1cccc[se+]1") > 'c1cc[Se+]cc1' I just checked in a fix; it will be in the next release. The bug report is here: https://sourceforge.net/tracker/?func=detail&aid=3152751&group_id=160139&atid=814650 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