Work around for loading qcmol with explicit valance of 4 for N

openforcefield / cmiles

Generate canonical molecule identifiers for quantum chemistry database

https://cmiles.readthedocs.io

MIT License

23 stars 7 forks source link

Open ChayaSt opened 4 years ago

ChayaSt commented 4 years ago

When loading a qcschema molecule with N that has an explicit valence of 4, rdkit will fail unless the formal charge is changed for the offending N.

Notable points that this PR has either accomplished or will accomplish.