MolecularFormulaManipulator { public static boolean compare(IMolecularFormula formula1, IMolecularFormula formula2) { if (!Objects.equals(formula1.getCharge(), formula2.getCharge())) return false; if (formula1.getIsotopeCount() != formula2.getIsotopeCount()) return false; for (IIsotope isotope : formula1.isotopes()) { if (!formula2.contains(isotope)) return false; if (formula1.getIsotopeCount(isotope) != formula2.getIsotopeCount(isotope)) return false; } for (IIsotope isotope : formula2.isotopes()) { if (!formula1.contains(isotope)) return false; if (formula2.getIsotopeCount(isotope) != formula1.getIsotopeCount(isotope)) return false; } return true; }  static int getAtomCount(IMolecularFormula formula); static int getElementCount(IMolecularFormula formula, IElement element); static int getElementCount(IMolecularFormula formula, IIsotope isotope); static int getElementCount(IMolecularFormula formula, String symbol); static List<IIsotope> getIsotopes(IMolecularFormula formula, IElement element); static List<IElement> elements(IMolecularFormula formula); static boolean containsElement(IMolecularFormula formula, IElement element); static IMolecularFormula removeElement(IMolecularFormula formula, IElement element); static String getString(IMolecularFormula formula, String[] orderElements,
                                   boolean setOne); static String getString(IMolecularFormula formula, String[] orderElements,
                                   boolean setOne, boolean setMassNumber); static String getString(IMolecularFormula formula); static String getString(IMolecularFormula formula, boolean setOne); static String getString(IMolecularFormula formula, boolean setOne, boolean setMassNumber); static List<IIsotope> putInOrder(String[] orderElements, IMolecularFormula formula); @Deprecated static String getHillString(IMolecularFormula formula); static String getHTML(IMolecularFormula formula); static String getHTML(IMolecularFormula formula, boolean chargeB, boolean isotopeB); static String getHTML(IMolecularFormula formula, String[] orderElements, boolean showCharge, boolean showIsotopes); static IMolecularFormula getMolecularFormula(String stringMF, IChemObjectBuilder builder); static IMolecularFormula getMajorIsotopeMolecularFormula(String stringMF, IChemObjectBuilder builder); static IMolecularFormula getMolecularFormula(String stringMF, IMolecularFormula formula); @Deprecated static double getTotalExactMass(IMolecularFormula formula); static double getTotalMassNumber(IMolecularFormula formula); static double getMass(IMolecularFormula mf, int flav); static double getMass(IMolecularFormula mf); @Deprecated static double getNaturalExactMass(IMolecularFormula formula); @Deprecated static double getMajorIsotopeMass(IMolecularFormula formula); static double getTotalNaturalAbundance(IMolecularFormula formula); static double getDBE(IMolecularFormula formula); static IMolecularFormula getMolecularFormula(IAtomContainer atomContainer); static IMolecularFormula getMolecularFormula(IAtomContainer atomContainer, IMolecularFormula formula); static IAtomContainer getAtomContainer(IMolecularFormula formula); static IAtomContainer getAtomContainer(IMolecularFormula formula, IAtomContainer atomContainer); static IAtomContainer getAtomContainer(String formulaString, IChemObjectBuilder builder); static String[] generateOrderEle(); static boolean compare(IMolecularFormula formula1, IMolecularFormula formula2); static List<IElement> getHeavyElements(IMolecularFormula formula); static String simplifyMolecularFormula(String formula); static boolean adjustProtonation(IMolecularFormula mf, int hcnt); static IMolecularFormula getMostAbundant(IMolecularFormula mf); static IMolecularFormula getMostAbundant(IAtomContainer mol); static final int MolWeight; static final int MolWeightIgnoreSpecified; static final int MonoIsotopic; static final int MostAbundant; static final Comparator<IIsotope> NAT_ABUN_COMP; }
@Test public void testCompare_Charge() { IMolecularFormula formula1 = new MolecularFormula(); formula1.addIsotope(builder.newInstance(IIsotope.class, "C"), 1); formula1.addIsotope(builder.newInstance(IIsotope.class, "H"), 2); IMolecularFormula formula2 = new MolecularFormula(); formula2.addIsotope(builder.newInstance(IIsotope.class, "C"), 1); formula2.addIsotope(builder.newInstance(IIsotope.class, "H"), 2); IMolecularFormula formula3 = new MolecularFormula(); formula3.addIsotope(builder.newInstance(IIsotope.class, "C"), 1); formula3.addIsotope(builder.newInstance(IIsotope.class, "H"), 2); formula3.setCharge(0); Assert.assertTrue(MolecularFormulaManipulator.compare(formula1, formula2)); Assert.assertFalse(MolecularFormulaManipulator.compare(formula1, formula3)); }
@Test public void testCompare_NumberIsotope() { IMolecularFormula formula1 = new MolecularFormula(); formula1.addIsotope(builder.newInstance(IIsotope.class, "C"), 1); formula1.addIsotope(builder.newInstance(IIsotope.class, "H"), 2); IMolecularFormula formula2 = new MolecularFormula(); formula2.addIsotope(builder.newInstance(IIsotope.class, "C"), 1); formula2.addIsotope(builder.newInstance(IIsotope.class, "H"), 2); IMolecularFormula formula3 = new MolecularFormula(); formula3.addIsotope(builder.newInstance(IIsotope.class, "C"), 1); formula3.addIsotope(builder.newInstance(IIsotope.class, "H"), 3); Assert.assertTrue(MolecularFormulaManipulator.compare(formula1, formula2)); Assert.assertFalse(MolecularFormulaManipulator.compare(formula1, formula3)); }
@Test public void testCompare_IMolecularFormula_IMolecularFormula() { IMolecularFormula formula1 = new MolecularFormula(); formula1.addIsotope(builder.newInstance(IIsotope.class, "C"), 1); formula1.addIsotope(builder.newInstance(IIsotope.class, "H"), 2); IMolecularFormula formula2 = new MolecularFormula(); formula2.addIsotope(builder.newInstance(IIsotope.class, "C"), 1); formula2.addIsotope(builder.newInstance(IIsotope.class, "H"), 2); IMolecularFormula formula3 = new MolecularFormula(); formula3.addIsotope(builder.newInstance(IIsotope.class, "C"), 1); IIsotope hyd = builder.newInstance(IIsotope.class, "H"); hyd.setExactMass(2.002334234); formula3.addIsotope(hyd, 2); Assert.assertTrue(MolecularFormulaManipulator.compare(formula1, formula2)); Assert.assertFalse(MolecularFormulaManipulator.compare(formula1, formula3)); }