Hi JP, You either had a bad molecule or hit a bug. Would you mind sharing the molecule that was causing the problem?
Eddie On Jul 6, 2011, at 4:32 AM, JP wrote: > Can anyone explain what this means: > > Writing results to ./top1000.sdf > [12:05:46] > > **** > Invariant Violation > > Violation occurred on line 294 in file > /share/apps/RDKit_2011_03_2/Code/GraphMol/FileParsers/MolFileStereochem.cpp > Failed Expression: pick >= 0 > **** > > Traceback (most recent call last): > File "./best_result.py", line 168, in <module> > main() > File "./best_result.py", line 163, in main > w.write(result[2]) > RuntimeError: Invariant Violation > > The python code... > > w = AllChem.SDWriter(output_file) > for result in res: > # the molecule is in the second position > w.write(result[2]) > w.close() > > Where result[2] is an RDKit molecule... > > Thanks > JP > ------------------------------------------------------------------------------ > All of the data generated in your IT infrastructure is seriously valuable. > Why? It contains a definitive record of application performance, security > threats, fraudulent activity, and more. Splunk takes this data and makes > sense of it. IT sense. And common sense. > http://p.sf.net/sfu/splunk-d2d-c2_______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ------------------------------------------------------------------------------ All of the data generated in your IT infrastructure is seriously valuable. Why? It contains a definitive record of application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-d2d-c2 _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
