@Test
public void testMDE1() throws ClassNotFoundException, CDKException, Exception {

    String filename = "data/mdl/mdeotest.sdf";
    InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
    ISimpleChemObjectReader reader = new MDLV2000Reader(ins);
    ChemFile content = (ChemFile) reader.read(new ChemFile());
    List cList = ChemFileManipulator.getAllAtomContainers(content);
    IAtomContainer ac = (IAtomContainer) cList.get(0);
    DoubleArrayResult result = (DoubleArrayResult) descriptor.calculate(ac).getValue();
    Assert.assertEquals(0.0000, result.get(MDEDescriptor.MDEO11), 0.0001);
    Assert.assertEquals(1.1547, result.get(MDEDescriptor.MDEO12), 0.0001);
    Assert.assertEquals(2.9416, result.get(MDEDescriptor.MDEO22), 0.0001);
}