コード例 #1
0
  /**
   * A unit test suite for JUnit.
   *
   * @cdk.inchi InChI=1/C2H4/c1-2/h1-2H2
   * @return The test suite
   */
  @Test
  public void testMapping() throws Exception {
    IReactionProcess type = new AdductionProtonPBReaction();

    IMoleculeSet setOfReactants = DefaultChemObjectBuilder.getInstance().newMoleculeSet();
    IMolecule molecule = getEthene();

    setOfReactants.addMolecule(molecule);

    /*automatic looking for active center*/
    List<IParameterReact> paramList = new ArrayList<IParameterReact>();
    IParameterReact param = new SetReactionCenter();
    param.setParameter(Boolean.FALSE);
    paramList.add(param);
    type.setParameterList(paramList);

    /* initiate */

    IReactionSet setOfReactions = type.initiate(setOfReactants, null);

    IMolecule product = setOfReactions.getReaction(0).getProducts().getMolecule(0);

    Assert.assertEquals(3, setOfReactions.getReaction(0).getMappingCount());

    IAtom mappedProductA1 =
        (IAtom)
            ReactionManipulator.getMappedChemObject(
                setOfReactions.getReaction(0), molecule.getAtom(0));
    Assert.assertEquals(mappedProductA1, product.getAtom(0));
    mappedProductA1 =
        (IAtom)
            ReactionManipulator.getMappedChemObject(
                setOfReactions.getReaction(0), molecule.getAtom(1));
    Assert.assertEquals(mappedProductA1, product.getAtom(1));
    IBond mappedProductB1 =
        (IBond)
            ReactionManipulator.getMappedChemObject(
                setOfReactions.getReaction(0), molecule.getBond(0));
    Assert.assertEquals(mappedProductB1, product.getBond(0));
  }
コード例 #2
0
  /**
   * A unit test suite for JUnit.
   *
   * @return The test suite
   */
  @Test
  public void testMapping() throws Exception {
    IReactionProcess type = new RadicalSiteHrBetaReaction();

    IAtomContainerSet setOfReactants = getExampleReactants();
    IAtomContainer molecule = setOfReactants.getAtomContainer(0);

    /* automatic search of the center active */
    List<IParameterReact> paramList = new ArrayList<IParameterReact>();
    IParameterReact param = new SetReactionCenter();
    param.setParameter(Boolean.FALSE);
    paramList.add(param);
    type.setParameterList(paramList);

    /* initiate */
    IReactionSet setOfReactions = type.initiate(setOfReactants, null);

    IAtomContainer product = setOfReactions.getReaction(0).getProducts().getAtomContainer(0);

    Assert.assertEquals(19, setOfReactions.getReaction(0).getMappingCount());
    IAtom mappedProductA1 =
        (IAtom)
            ReactionManipulator.getMappedChemObject(
                setOfReactions.getReaction(0), molecule.getAtom(0));
    Assert.assertEquals(mappedProductA1, product.getAtom(0));
    IAtom mappedProductA2 =
        (IAtom)
            ReactionManipulator.getMappedChemObject(
                setOfReactions.getReaction(0), molecule.getAtom(6));
    Assert.assertEquals(mappedProductA2, product.getAtom(6));
    IAtom mappedProductA3 =
        (IAtom)
            ReactionManipulator.getMappedChemObject(
                setOfReactions.getReaction(0), molecule.getAtom(3));
    Assert.assertEquals(mappedProductA3, product.getAtom(3));
  }