OEAssignImplicitHydrogensΒΆ

void OEAssignImplicitHydrogens(OEMolBase &mol)

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

void OEAssignImplicitHydrogens(OEAtomBase *atm)

Sets the implicit hydrogen count property of an atom, based upon a simplistic valence model. This function assumes that the formal charges may be incorrect or haven’t been assigned yet. This function should be followed with a call to the function OEAssignFormalCharges. This function calls the OEAtomBase::SetImplicitHCount method on each atom with the value returned by OEDefaultImplicitHCount. If the charge state is correctly set on each atom, you should call the OEAssignMDLHydrogens function instead.

See also