@Test public void testMultipleFormulasForAMass() { IMolecularFormula mf = MolecularFormulaManipulator.getMolecularFormula("C6Cl2", builder); IsotopePatternGenerator isogen = new IsotopePatternGenerator(0.1).setMinIntensity(0.01) .setMinResolution(0.01) .setStoreFormulas(true); IsotopePattern pattern = isogen.getIsotopes(mf); List<IsotopeContainer> isotopes = pattern.getIsotopes(); Assert.assertThat(isotopes.get(0).getFormulas().size(), is(1)); Assert.assertThat(isotopes.get(1).getFormulas().size(), is(1)); Assert.assertThat(isotopes.get(2).getFormulas().size(), is(2)); Assert.assertThat(isotopes.get(3).getFormulas().size(), is(2)); Assert.assertThat(isotopes.get(4).getFormulas().size(), is(3)); }