OECalculateMolecularWeight¶

double OECalculateMolecularWeight(const OEMolBase &mol, bool isotopic=false)

Calculates the molecular weight of the given molecule. By default, all atoms are assumed their average atomic weight, as returned by the OEGetAverageWeight function.

isotopic: This parameter determines whether to use the OEGetIsotopicWeight function instead of OEGetAverageWeight. Atoms must have a specified (non-zero) isotopic mass, as returned by OEAtomBase.GetIsotope