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

    descriptor = new BondPartialPiChargeDescriptor();
    double[] testResult = {0.0022, 0.0011, 0.0011, 0.0011, 0.0011, 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=CCBr");
    addExplicitHydrogens(mol);
    for (int i = 0; i < 8; i++) {
        double result = ((DoubleResult) descriptor.calculate(mol.getBond(i), mol).getValue()).doubleValue();
        Assert.assertEquals(testResult[i], result, 0.03);
    }
}