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
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