drugforge.data.backend.openeye.oemol_to_smiles

drugforge.data.backend.openeye.oemol_to_smiles(mol: openeye.oechem.OEMol, isomeric=True) → str

Canonical SMILES string of an OpenEye OEMol

Paramers

mol: oechem.OEMol

OpenEye OEMol

isomeric: bool, optional, default=True

If True, generate canonical isomeric SMILES (including stereochem) If False, generate canonical SMILES without stereochem

returns:

SMILES string of molecule

rtype:

str