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

    descriptor = new BondPartialPiChargeDescriptor();
    double[] testResult = {0.0006, 0.0003, 0.0003, 0.0003, 0.0003, 0.0, 0.0, 0.0, 0.0}; /*
                                                                                         * 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");
    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);
    }
}