@Test
@Category(SlowTest.class)
public void testIPPySystemWithHeteroatomDescriptor2() throws Exception {

    SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
    IAtomContainer mol = sp.parseSmiles("OC=CC");
    AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol);
    addExplicitHydrogens(mol);
    lpcheck.saturate(mol);
    double result = ((DoubleResult) descriptor.calculate(mol.getAtom(0), mol).getValue()).doubleValue();
    double resultAccordingNIST = 8.64;
    Assert.assertEquals(resultAccordingNIST, result, 0.21);
    //        IReactionSet reactionSet = descriptor.getReactionSet();
    //		assertEquals(3, reactionSet.getReactionCount());
}