Dear Christian, On Mon, May 31, 2010 at 4:03 PM, bouille <[email protected]> wrote: > > How I can raise the following error ? > > 291475, COc1ccc(cc1)\C=C1\[S]=C(Nc2ccc(cc2)S(N)(=O)=O)NC1=O |t:11| > Traceback (most recent call last): > File "/home/bouille/DescriptorsCalcul/3mon3D.py", line 85, in <module> > sdf3D = Chem.MolToMolBlock(molH) > ValueError: Sanitization error: Can't kekulize mol >
I'm not sure, because if I build a molecule from that SMILES using the Q1 2010 release it works just fine: [1]>>> from rdkit import Chem [2]>>> from rdkit import rdBase [3]>>> rdBase.rdkitVersion Out[3] '2010Q1_1' [4]>>> Chem.MolFromSmiles(r'COc1ccc(cc1)\C=C1\[S]=C(Nc2ccc(cc2)S(N)(=O)=O)NC1=O') Out[4] <rdkit.Chem.rdchem.Mol object at 0x8e67dbc> Please provide the input that actually causes the problem and tell me which version of the RDKit you are using on which operating system. Best regards, -greg ------------------------------------------------------------------------------ _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
