示例#1
0
  @Test
  public void testDragonShell() throws Exception {
    DragonShell shell = new DragonShell();
    shell.setDescriptors(new String[] {"MW", "MLOGP", "Constitutional indices"});
    IIteratingChemObjectReader reader =
        FileInputState.getReader(
            getClass().getClassLoader().getResourceAsStream("ambit2/dragon/test/structure.sdf"),
            "structure.sdf");

    Assert.assertTrue(reader != null);
    while (reader.hasNext()) {
      Object o = reader.next();
      IAtomContainer mol = (IAtomContainer) o;
      mol = shell.process(mol);
      Assert.assertTrue(mol.getProperties().size() > 0);
    }
    reader.close();
  }
示例#2
0
  @Test
  public void testDragonDescriptor() throws Exception {
    DescriptorDragonShell dragon = new DescriptorDragonShell();
    dragon.setParameters(new String[] {"MW,MLOGP,Constitutional indices"});
    IIteratingChemObjectReader reader =
        FileInputState.getReader(
            getClass().getClassLoader().getResourceAsStream("ambit2/dragon/test/structure.sdf"),
            "structure.sdf");

    Assert.assertTrue(reader != null);
    while (reader.hasNext()) {
      Object o = reader.next();
      IAtomContainer mol = (IAtomContainer) o;
      DescriptorValue value = dragon.calculate(mol);
      Assert.assertNotNull(value.getValue());
      System.out.println(value.getValue().getClass());
      Assert.assertTrue(value.getValue() instanceof DoubleArrayResultType);
      Assert.assertNotNull(((DoubleArrayResultType) value.getValue()));
      Assert.assertEquals(44, ((DoubleArrayResultType) value.getValue()).length());
    }
    reader.close();
  }