search

TinkerTools / poltype2

Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA
Other
41 stars 11 forks source link

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EDIT: I was sourcing an out-of-date conda environment.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