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