@Test public void testMassNumberDisplayWithDefinedIsotopes() throws Exception { IsotopeFactory ifac = Isotopes.getInstance(); IChemObjectBuilder bldr = SilentChemObjectBuilder.getInstance(); IMolecularFormula mf = bldr.newInstance(IMolecularFormula.class); mf.addIsotope(ifac.getMajorIsotope("C"), 7); mf.addIsotope(ifac.getMajorIsotope("O"), 3); mf.addIsotope(ifac.getMajorIsotope("H"), 3); mf.addIsotope(ifac.getMajorIsotope("Br"), 1); mf.addIsotope(ifac.getIsotope("Br", 81), 1); Isotopes.clearMajorIsotopes(mf); assertThat(MolecularFormulaManipulator.getString(mf, false, false), is("C7H3Br2O3")); assertThat(MolecularFormulaManipulator.getString(mf, false, true), is("C7H3Br[81]BrO3")); }