#1158 No mass computed for high atomic number elements

[Rafael Alcántara]

The file isotopes.xml does not contain information about relativeAbundance for some isotopes (ex. those of Tc, probably because that information is not available or there is no 'natural' abundance to measure). As a result, when it comes to calculate the mass we get NaN (division by zero).
For those cases, might relativeAbundances be defined as a function of the isotope stability?

[Egon Willighagen]

What method are you using?

[Rafael Alcántara]

Hi, Egon!

org.openscience.cdk.tools.manipulator.AtomContainerManipulator.getNaturalExactMass(IAtomContainer)

    IMolecule mol = builder.newInstance(IMolecule.class);
    mol.addAtom(new Atom("Tc"));
    System.out.println(AtomContainerManipulator.getNaturalExactMass(mol)); // NaN

[Egon Willighagen]

OK. just wanted to make sure about that. This problem has been reported, and we need some functionality to calculate the mass for non-natural elements.