OEAssignMDLHydrogensΒΆ

void OEAssignMDLHydrogens(OEMolBase &mol)

Sets the implicit hydrogen count property of each atom in the molecule, calling OEAssignMDLHydrogens(OEAtomBase*) The assigned implicit hydrogen count can be accessed by OEAtomBase::GetImplicitHCount method.

void OEAssignMDLHydrogens(OEAtomBase *atm)

Sets the implicit hydrogen count property of an atom based upon the MDL valence model. This function assumes that the formal charges are correctly set. This function calls the OEAtomBase::SetImplicitHCount method on each atom with the value returned by OEDefaultMDLHCount. If the charge state of each atom has not been assigned, you should call the OEAssignImplicitHydrogens and OEAssignFormalCharges functions instead.

See also