/** * @cdk.bug 1965254 * @throws Exception */ @Test public void testjunk() throws Exception { SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); IAtomContainer molecule = sp.parseSmiles("COC1=CC2=C(C=C1)NC3=C2CCNC3"); TemplateHandler3D template = TemplateHandler3D.getInstance(); ModelBuilder3D mb3d = ModelBuilder3D.getInstance(template, "mm2"); molecule = mb3d.generate3DCoordinates(molecule, true); DescriptorEngine engine = new DescriptorEngine(DescriptorEngine.MOLECULAR); engine.process(molecule); }