@Test
public void test1FragmentComplexityDescriptor() throws Exception {

    IMolecularDescriptor descriptor = new FragmentComplexityDescriptor();
    String filename = "data/mdl/murckoTest1.mol";
    //System.out.println("\nFragmentComplexityTest: " + filename);
    InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
    MurckoFragmenter gf = new MurckoFragmenter();
    double Complexity = 0;
    MDLV2000Reader reader = new MDLV2000Reader(ins, Mode.STRICT);
    IAtomContainer mol = reader.read(new AtomContainer());
    gf.generateFragments(mol);
    IAtomContainer[] setOfFragments = gf.getFrameworksAsContainers();
    for (int i = 0; i < setOfFragments.length; i++) {
        addExplicitHydrogens(setOfFragments[i]);
        Complexity = ((DoubleResult) descriptor.calculate(setOfFragments[i]).getValue()).doubleValue();
        //System.out.println("Complexity:"+Complexity);
    }
    Assert.assertEquals(659.00, Complexity, 0.01);
}