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

    double testResult = 9.2264; /*
                                 * from Petra online:
                                 * http://www2.chemie.uni-
                                 * erlangen.de/services/petra/smiles.phtml
                                 */
    IAtomicDescriptor descriptor = new SigmaElectronegativityDescriptor();
    SmilesParser sp = new SmilesParser(builder);
    IAtomContainer mol = sp.parseSmiles("C(C)(C)CCI");
    addExplicitHydrogens(mol);
    double result = ((DoubleResult) descriptor.calculate(mol.getAtom(5), mol).getValue()).doubleValue();
    Assert.assertEquals(testResult, result, 0.08);
}