@Test
public void testBondSigmaElectronegativityDescriptor_Ethanolamine() throws ClassNotFoundException, CDKException,
        java.lang.Exception {

    double[] testResult = {0.3463, 0.0274, 0.448, 0.448, 0.448}; /*
                                                                  * from
                                                                  * Petra
                                                                  * online:
                                                                  * http
                                                                  * ://www2
                                                                  * .chemie
                                                                  * .uni
                                                                  * -erlangen
                                                                  * .
                                                                  * de/services
                                                                  * /
                                                                  * petra/smiles
                                                                  * .phtml
                                                                  */
    SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
    IAtomContainer mol = sp.parseSmiles("NCCO");
    addExplicitHydrogens(mol);
    for (int i = 0; i < 5; i++) {
        double result = ((DoubleResult) descriptor.calculate(mol.getBond(i), mol).getValue()).doubleValue();
        Assert.assertEquals(testResult[i], result, 0.06);
    }
}