@Test
public void testPolarizabilityDescriptor_Ethanolamine() throws Exception {

    double[] testResult = {4.2552, 5.1945, 4.883, 3.595}; /*
                                                           * 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("NCCO");
    addExplicitHydrogens(mol);
    for (int i = 0; i < 4; i++) {
        double result = ((DoubleResult) descriptor.calculate(mol.getAtom(i), mol).getValue()).doubleValue();
        Assert.assertEquals(testResult[i], result, 0.01);
    }
}