@Test
public void testIPDescriptor_2() throws Exception {

    IAtomContainer mol = sp.parseSmiles("C-C-Br");
    AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol);
    addExplicitHydrogens(mol);
    lpcheck.saturate(mol);
    double result = ((DoubleResult) descriptor.calculate(mol.getAtom(2), mol).getValue()).doubleValue();
    double resultAccordingNIST = 11.29;
    Assert.assertEquals(resultAccordingNIST, result, 1.95);
}