Hi all,
I've been using MolecularFormulaManipulator.getTotalMassNumber to
get the molecular weight of a molecule, and I'm clearly getting the
wrong value. getTotalMassNumber seems to be returning the sum of the
atomic numbers of all of the atoms in the molecule, not the Mass:
mass += isotope2.getAtomicNumber() *
formula.getIsotopeCount(isotope);
shouldn't this be:
mass += isotope2.getMassNumber() *
formula.getIsotopeCount(isotope);
?
-- scooter
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