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

    double[] testResult = {0.0197, 0.0924, 0.1835, 0.1566, 0.1566, 0.1412, 0.0323, 0.0323, 0.2761}; /*
                                                                                                     * from
                                                                                                     * Petra
                                                                                                     * online
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                                                                                                     * http
                                                                                                     * :
                                                                                                     * /
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                                                                                                     * 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 < 9; i++) {
        double result = ((DoubleResult) descriptor.calculate(mol.getBond(i), mol).getValue()).doubleValue();
        Assert.assertEquals(testResult[i], result, 0.03);
    }
}