@Test
public void testPolarizabilityDescriptor_Isopentyl_iodide() throws Exception {

    double[] testResult = {8.3585, 6.1118, 6.1118, 9.081, 10.526, 8.69}; /*
                                                                          * from
                                                                          * Petra
                                                                          * online
                                                                          * :
                                                                          * http
                                                                          * :
                                                                          * /
                                                                          * /
                                                                          * www2
                                                                          * .
                                                                          * chemie
                                                                          * .
                                                                          * uni
                                                                          * -
                                                                          * erlangen
                                                                          * .
                                                                          * de
                                                                          * /
                                                                          * services
                                                                          * /
                                                                          * petra
                                                                          * /
                                                                          * smiles
                                                                          * .
                                                                          * phtml
                                                                          */
    EffectiveAtomPolarizabilityDescriptor descriptor = new EffectiveAtomPolarizabilityDescriptor();
    SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
    IAtomContainer mol = sp.parseSmiles("C(C)(C)CCI");
    addExplicitHydrogens(mol);
    for (int i = 0; i < 6; i++) {
        double result = ((DoubleResult) descriptor.calculate(mol.getAtom(i), mol).getValue()).doubleValue();
        Assert.assertEquals(testResult[i], result, 0.01);
    }
}