Polarizability { public double getPolarizabilitiyFactorForAtom(IAtomContainer atomContainer, IAtom atom) { IAtomContainer acH = atomContainer.getBuilder().newInstance(IAtomContainer.class, atomContainer); addExplicitHydrogens(acH); return getKJPolarizabilityFactor(acH, atom); } 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 testGetPolarizabilitiyFactorForAtom_IAtomContainer_IAtom() throws Exception { Polarizability pol = new Polarizability(); SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); IAtomContainer mol = sp.parseSmiles("NCCN(C)(C)"); double result = pol.getPolarizabilitiyFactorForAtom(mol, mol.getAtom(0)); Assert.assertFalse(Double.isNaN(result)); result = pol.getPolarizabilitiyFactorForAtom(mol, mol.getAtom(3)); Assert.assertFalse(Double.isNaN(result)); }