OEIsValidMMFFMolecule¶
Attention
This API is currently available in C++ and Python.
bool OEIsValidMMFFMolecule(const OEChem::OEMolBase& mol)
bool OEIsValidMMFFMolecule(const OEChem::OEMolBase& mol, const OEMMFFParams& params)
bool OEIsValidMMFFMolecule(const OEChem::OEMolBase& mol, const OEMMFFParams& params, const bool ignoreCharges)
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.