OEIsValidMMFFMolecule

Attention

This API is currently available in C++ and Python.

OEIsValidMMFFMolecule(mol: Union[OEGraphMol,OEMol,OEQMol],
                      param: OEMMFFParams = OEMolMMFF_OEMMFF94sParams(),
                      ignoreCharges: bool = False) -> bool

This free function checks if MMFF parameters are available for the specified molecule. If the optional argument param is provided, check is performed against that specific OEMMFFParams, otherwise the OEMMFF94sParams is used by default. The second optional parameter ignoreCharges allows to ignore MMFF charge assigment while check is performed.