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

    double[] testResult = {4.7796, 5.9414, 5.0507, 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("F-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, 0.7);
        }
    }
}