OECalculateMolecularWeightΒΆ
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
See also
- Example program SizeFilter.java
- Example program MolStats.java