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

    double testResult = -0.1366;/*
                                 * from Petra online:
                                 * http://www2.chemie.uni-
                                 * erlangen.de/services/petra/smiles.phtml
                                 */
    IAtomContainer molecule = builder.newInstance(IAtomContainer.class);
    molecule.addAtom(builder.newInstance(IAtom.class, "C"));
    molecule.addAtom(builder.newInstance(IAtom.class, "C"));
    molecule.addBond(0, 1, IBond.Order.DOUBLE);
    molecule.addAtom(builder.newInstance(IAtom.class, "C"));
    molecule.addBond(1, 2, IBond.Order.SINGLE);
    molecule.addAtom(builder.newInstance(IAtom.class, "Br"));
    molecule.addBond(2, 3, IBond.Order.SINGLE);
    AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(molecule);
    addExplicitHydrogens(molecule);
    lpcheck.saturate(molecule);
    double result = ((DoubleResult) descriptor.calculate(molecule.getAtom(3), molecule).getValue()).doubleValue();
    Assert.assertEquals(testResult, result, 0.01);
}