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

    double[] testResult = {7.8634, 8.0467, 8.061, 8.5917}; /*
                                                            * from Petra
                                                            * online:
                                                            * http://
                                                            * www2.chemie
                                                            * .uni
                                                            * -erlangen.de
                                                            * /services
                                                            * /petra
                                                            * /smiles.phtml
                                                            */
    IAtomicDescriptor descriptor = new SigmaElectronegativityDescriptor();
    SmilesParser sp = new SmilesParser(builder);
    IAtomContainer mol = sp.parseSmiles("C=CCS");
    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);
    }
}