@Test
public void testPiElectronegativity1() throws ClassNotFoundException, CDKException, java.lang.Exception {

    double[] testResult = {5.1788, 5.465, 5.2475, 0.0, 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("F[C+][C-]");
    AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol);
    addExplicitHydrogens(mol);
    LonePairElectronChecker lpcheck = new LonePairElectronChecker();
    lpcheck.saturate(mol);
    for (int i = 0; i < mol.getAtomCount(); i++) {
        double result = ((DoubleResult) descriptor.calculate(mol.getAtom(i), mol).getValue()).doubleValue();
        //	        logger.debug(mol.getAtomAt(i).getSymbol()+"-result: "+result);
        if (result == 0.0)
            Assert.assertEquals(testResult[i], result, 0.0001);
        else {
            Assert.assertTrue(result != 0.0);
            Assert.assertEquals(testResult[i], result, 2.0);
        }
    }
}