OEAssignImplicitHydrogensΒΆ

bool OEAssignImplicitHydrogens(OEMolBase &mol)

Sets the implicit hydrogen count property of each atom in the molecule by calling OEAssignImplicitHydrogens(OEAtomBase *) with the value returned by OEDefaultImplicitHCount. This function returns true if the implicit hydrogen count of any atom in the molecule is changed. It returns false if none of the atoms in the molecule has the implicit hydrogen count changed.

The assigned implicit hydrogen count can be accessed by OEAtomBase::GetImplicitHCount method.

bool 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 the atom with the value returned by OEDefaultImplicitHCount. This function returns false if the implicit hydrogen count of the atom is not changed. If the charge state is correctly set on each atom, you should call the OEAssignMDLHydrogens function instead.

See also