Computer-Aided Drug Design at the Durrant Lab › Forums › Gypsum-DL › Error handling and non-aromatic rings
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- Stephan SchottGuest
Thanks for the nice tool.
I have face some issues with 2 particular molecules that break the workflow:
Causes a Runtime error with RDKit:
RuntimeError: Pre-condition Violation
bad bond type
Violation occurred on line 125 in file Code/GraphMol/Canon.cpp
Failed Expression: bond->getBondType() == Bond::SINGLE || bond->getIsAromatic()
I am handling it by just adding an additional exception.
Causes the workflow to break because the list of ring indeces is empty. With the brief time I looked at it I am not sure why they have to have at least 1 non-aromatic atom, but that condition seems to fail.