@Test public void testMassNumber() throws Exception { String cmlString = "<molecule id='m1'><atomArray><atom id='a1' elementType='C' isotopeNumber='12'/></atomArray></molecule>"; IChemFile chemFile = parseCMLString(cmlString); IMolecule mol = checkForSingleMoleculeFile(chemFile); Assert.assertEquals(1, mol.getAtomCount()); IAtom atom = mol.getAtom(0); Assert.assertEquals("C", atom.getSymbol()); Assert.assertEquals(12, atom.getMassNumber().intValue()); }