Exemple #1
0
  /**
   * @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);
  }