drugforge.data.backend.openeye.oemol_to_inchikey

drugforge.data.backend.openeye.oemol_to_inchikey(mol: openeye.oechem.OEMol, fixed_hydrogens: bool = False) → str

InChI key string of an OpenEye OEMol

Paramers

mol: oechem.OEMol

OpenEye OEMol

fixed_hydrogens: bool

If a fixed hydrogen layer should be added to the InChI, if True this will result in a non-standard inchi which can distinguish tautomers.

returns:

InChI key string of molecule

rtype:

str