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

    double[] testResult = {5.1519, 5.1519, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0};/*
                                                                          * from
                                                                          * Petra
                                                                          * online
                                                                          * :
                                                                          * http
                                                                          * :
                                                                          * /
                                                                          * /
                                                                          * www2
                                                                          * .
                                                                          * chemie
                                                                          * .
                                                                          * uni
                                                                          * -
                                                                          * erlangen
                                                                          * .
                                                                          * de
                                                                          * /
                                                                          * services
                                                                          * /
                                                                          * petra
                                                                          * /
                                                                          * smiles
                                                                          * .
                                                                          * phtml
                                                                          */
    IAtomicDescriptor descriptor = new PiElectronegativityDescriptor();
    SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
    IAtomContainer mol = sp.parseSmiles("C=C");
    AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol);
    addExplicitHydrogens(mol);
    LonePairElectronChecker lpcheck = new LonePairElectronChecker();
    lpcheck.saturate(mol);
    for (int i = 0; i < 3; i++) {
        double result = ((DoubleResult) descriptor.calculate(mol.getAtom(i), mol).getValue()).doubleValue();
        //	        logger.debug("result: "+result);
        if (result == 0.0)
            Assert.assertEquals(testResult[i], result, 0.0001);
        else {
            Assert.assertTrue(result != 0.0);
            Assert.assertEquals(testResult[i], result, 0.02);
        }
    }
}