OEMDLGetValence

unsigned int OEMDLGetValence(unsigned int atomicnum, int charge, unsigned int minvalence)

Returns the MDL valence for the given parameters.

elemno

The atomic number returned by the OEAtomBase::GetAtomicNum method.

charge

The formal charge returned by the OEAtomBase::GetFormalCharge method.

minvalence

The minimum valence.

For example, OEMDLGetValence will return 4 in the case of the following input parameters:

• atomic number: OEElemNo::N

• formal charge: “+1”

• minimum valence: three single bonds to heavy atoms (value returned by the OEAtomBase::GetExplicitDegree method)

This means that the atom has correct valence only if it has either one implicit or one explicit hydrogen.

See also

• MDL Valence Model section

• OEDefaultMDLHCount function

• OEAssignMDLHydrogens function