[Rdkit-discuss] Invariant violation...
Open-Source Cheminformatics and Machine Learning
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From: JP <jea...@in...> - 2011-07-06 11:32:32
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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 |