OpenFF Recharge documentation

openff-recharge

openff.recharge.utilities.molecule.smiles_to_molecule

openff.recharge.utilities.molecule.smiles_to_molecule(smiles: str, guess_stereochemistry: bool = False) → Molecule

Attempts to parse a smiles pattern into a molecule object.

Parameters

• smiles – The smiles pattern to parse.

• guess_stereochemistry – If true, the stereochemistry of molecules which is not defined in the SMILES pattern will be guessed by enumerating possible stereoisomers and selecting the first one in the list.

Return type

The parsed molecule.