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ReactionMechanismGenerator / RMG-Py

Python version of the amazing Reaction Mechanism Generator (RMG).
http://reactionmechanismgenerator.github.io/RMG-Py/
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Challenges generating identifier type with rdkit #1782

Closed rlawson closed 1 year ago

rlawson commented 5 years ago

I was running an RMG simulation for the oxidation of 2 methoxy-n-methylaniline in a fuel-air mixture using the quantum mechanical calculations option to estimate thermodynamic properties for only cyclic species. However, I run into a error which states that its "Unable to generate identifier type inchi with backend rdkit-first".

Is this primarily due to rdkit not being able to generate a structure for particular species that has been formed? I've attached here my input, log and output (error) files. Thank you.

files.zip

github-actions[bot] commented 1 year ago

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