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

    double[] testResult = {-0.0458, -0.0623, -0.0623, -0.0415, 0.0003, -0.0855}; /*
                                                                                  * from
                                                                                  * Petra
                                                                                  * online
                                                                                  * :
                                                                                  * http
                                                                                  * :
                                                                                  * /
                                                                                  * /
                                                                                  * www2
                                                                                  * .
                                                                                  * chemie
                                                                                  * .
                                                                                  * uni
                                                                                  * -
                                                                                  * erlangen
                                                                                  * .
                                                                                  * de
                                                                                  * /
                                                                                  * services
                                                                                  * /
                                                                                  * petra
                                                                                  * /
                                                                                  * smiles
                                                                                  * .
                                                                                  * phtml
                                                                                  */
    SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
    IAtomContainer mol = sp.parseSmiles("C(C)(C)CCI");
    AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol);
    addExplicitHydrogens(mol);
    for (int i = 0; i < 6; i++) {
        double result = ((DoubleResult) descriptor.calculate(mol.getAtom(i), mol).getValue()).doubleValue();
        Assert.assertEquals(testResult[i], result, 0.001);
    }
}