Dear Christian, 2010/6/20 Christian de Bouillé <[email protected]>: > > COc1ccc(cc1)\C=C1\[S]=C(Nc2ccc(cc2)S(N)(=O)=O)NC1=O > Traceback (most recent call last): > File "3mon3D.py", line 86, in <module> > sdf3D = Chem.MolToMolBlock(molH) > ValueError: Sanitization error: Can't kekulize mol > > Is this error solved with the new svn version
yes: [3]>>> Chem.CanonSmiles(r'COc1ccc(cc1)\C=C1\[S]=C(Nc2ccc(cc2)S(N)(=O)=O)NC1=O') Out[3] 'COc1ccc(/C=c2/sc(Nc3ccc(S(N)(=O)=O)cc3)[nH]c2=O)cc1' Best Regards, -greg ------------------------------------------------------------------------------ ThinkGeek and WIRED's GeekDad team up for the Ultimate GeekDad Father's Day Giveaway. ONE MASSIVE PRIZE to the lucky parental unit. See the prize list and enter to win: http://p.sf.net/sfu/thinkgeek-promo _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
