@Test
public void testBondSigmaElectronegativityDescriptor_Allyl_mercaptan() throws java.lang.Exception {

    double[] testResult = {0.1832, 0.0143, 0.5307, 0.3593, 0.3593, 8.5917}; /*
                                                                             * from
                                                                             * Petra
                                                                             * online
                                                                             * :
                                                                             * http
                                                                             * :
                                                                             * /
                                                                             * /
                                                                             * www2
                                                                             * .
                                                                             * chemie
                                                                             * .
                                                                             * uni
                                                                             * -
                                                                             * erlangen
                                                                             * .
                                                                             * de
                                                                             * /
                                                                             * services
                                                                             * /
                                                                             * petra
                                                                             * /
                                                                             * smiles
                                                                             * .
                                                                             * phtml
                                                                             */
    SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
    IAtomContainer mol = sp.parseSmiles("C=CCS");
    AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol);
    addExplicitHydrogens(mol);
    for (int i = 0; i < 4; i++) {
        double result = ((DoubleResult) descriptor.calculate(mol.getBond(i), mol).getValue()).doubleValue();
        Assert.assertEquals(testResult[i], result, 0.005);
    }
}