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TinkerTools / poltype2

Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA
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RDKit Error Parsing Nitrogen SMARTS #22

Closed anessler closed 1 year ago

anessler commented 1 year ago

I was trying to parameterize resorcinol (C6H6O2) when I encountered the following error: rdkit.Chem.rdchem.AtomValenceException: Explicit valence for atom # 0 N, 4, is greater than permitted

However, resorcinol does not contain any nitrogens, so I was unsure why this SMARTS string is being generated in the first place.

EDIT: I was sourcing an out-of-date conda environment. -_-