Polarizability { public double calculateKJMeanMolecularPolarizability(IAtomContainer atomContainer) { double polarizabilitiy = 0; IAtomContainer acH = atomContainer.getBuilder().newInstance(IAtomContainer.class, atomContainer); addExplicitHydrogens(acH); for (int i = 0; i < acH.getAtomCount(); i++) { polarizabilitiy += getKJPolarizabilityFactor(acH, acH.getAtom(i)); } return polarizabilitiy; } Polarizability(); double getPolarizabilitiyFactorForAtom(IAtomContainer atomContainer, IAtom atom); double calculateKJMeanMolecularPolarizability(IAtomContainer atomContainer); double calculateGHEffectiveAtomPolarizability(IAtomContainer atomContainer, IAtom atom,
            int influenceSphereCutOff, boolean addExplicitH); double calculateGHEffectiveAtomPolarizability(IAtomContainer atomContainer, IAtom atom,
            boolean addExplicitH, int[][] distanceMatrix); double calculateBondPolarizability(IAtomContainer atomContainer, IBond bond);  }
@Test public void testCalculateKJMeanMolecularPolarizability() throws Exception { double testResult = 2.61; Polarizability pol = new Polarizability(); SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); IAtomContainer mol = sp.parseSmiles("C"); double result = pol.calculateKJMeanMolecularPolarizability(mol); Assert.assertEquals(testResult, result, 0.01); }