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sustainable-processes / pura

Clean chemical data quickly
MIT License
10 stars 3 forks source link

Warn smiles zhen #5

Closed GZ82 closed 2 years ago

GZ82 commented 2 years ago

Hi Guys under standardize_identifier if if identifier.identifier_type == CompoundIdentifierType.SMILES a few checks were added before Chem.SanitizeMol(mol) warnings raised if suspicious SMILES string detected

marcosfelt commented 2 years ago

Nice! LGTM