コード例 #1
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  /**
   * A unit test suite for JUnit for Ethene. Reaction: O=C-C-H => O(H)-C=C. Automatic looking for
   * active center.
   *
   * @cdk.inchi InChI=1/C2H4/c1-2/h1-2H2
   * @return The test suite
   */
  @Test
  public void testInitiate_IMoleculeSet_IMoleculeSet() throws Exception {

    IReactionProcess type = new AdductionProtonPBReaction();

    IMolecule molecule = getEthene();

    IMoleculeSet setOfReactants = DefaultChemObjectBuilder.getInstance().newMoleculeSet();
    setOfReactants.addMolecule(molecule);

    /* initiate */
    List<IParameterReact> paramList = new ArrayList<IParameterReact>();
    IParameterReact param = new SetReactionCenter();
    param.setParameter(Boolean.FALSE);
    paramList.add(param);
    type.setParameterList(paramList);
    IReactionSet setOfReactions = type.initiate(setOfReactants, null);

    Assert.assertEquals(2, setOfReactions.getReactionCount());
    Assert.assertEquals(1, setOfReactions.getReaction(0).getProductCount());

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

    IMolecule molecule2 = getExpected();

    IQueryAtomContainer queryAtom =
        QueryAtomContainerCreator.createSymbolAndChargeQueryContainer(product);
    Assert.assertTrue(UniversalIsomorphismTester.isIsomorph(molecule2, queryAtom));
  }
コード例 #2
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  /**
   * A unit test suite for JUnit.
   *
   * @cdk.inchi InChI=1/C2H4/c1-2/h1-2H2
   * @return The test suite
   */
  @Test
  public void testCDKConstants_REACTIVE_CENTER() throws Exception {
    IReactionProcess type = new AdductionProtonPBReaction();
    IMoleculeSet setOfReactants = builder.newMoleculeSet();
    IMolecule molecule = getEthene();

    /*manually putting the active center*/
    molecule.getAtom(0).setFlag(CDKConstants.REACTIVE_CENTER, true);
    molecule.getAtom(1).setFlag(CDKConstants.REACTIVE_CENTER, true);
    molecule.getBond(0).setFlag(CDKConstants.REACTIVE_CENTER, true);

    setOfReactants.addMolecule(molecule);
    List<IParameterReact> paramList = new ArrayList<IParameterReact>();
    IParameterReact param = new SetReactionCenter();
    param.setParameter(Boolean.TRUE);
    paramList.add(param);
    type.setParameterList(paramList);

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

    IMolecule reactant = setOfReactions.getReaction(0).getReactants().getMolecule(0);
    Assert.assertTrue(molecule.getAtom(0).getFlag(CDKConstants.REACTIVE_CENTER));
    Assert.assertTrue(reactant.getAtom(0).getFlag(CDKConstants.REACTIVE_CENTER));
    Assert.assertTrue(molecule.getAtom(1).getFlag(CDKConstants.REACTIVE_CENTER));
    Assert.assertTrue(reactant.getAtom(1).getFlag(CDKConstants.REACTIVE_CENTER));
    Assert.assertTrue(molecule.getBond(0).getFlag(CDKConstants.REACTIVE_CENTER));
    Assert.assertTrue(reactant.getBond(0).getFlag(CDKConstants.REACTIVE_CENTER));
  }
コード例 #3
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  /**
   * A unit test suite for JUnit. Reaction:
   *
   * @return The test suite
   */
  @Test
  @Override
  public void testInitiate_IAtomContainerSet_IAtomContainerSet() throws Exception {
    IReactionProcess type = new RadicalSiteHrBetaReaction();

    IAtomContainerSet setOfReactants = getExampleReactants();

    /* initiate */

    List<IParameterReact> paramList = new ArrayList<IParameterReact>();
    IParameterReact param = new SetReactionCenter();
    param.setParameter(Boolean.FALSE);
    paramList.add(param);
    type.setParameterList(paramList);
    IReactionSet setOfReactions = type.initiate(setOfReactants, null);

    Assert.assertEquals(3, setOfReactions.getReactionCount());
    Assert.assertEquals(1, setOfReactions.getReaction(0).getProductCount());

    IAtomContainer product = setOfReactions.getReaction(0).getProducts().getAtomContainer(0);
    IAtomContainer molecule2 = getExpectedProducts().getAtomContainer(0);

    IQueryAtomContainer queryAtom =
        QueryAtomContainerCreator.createSymbolAndChargeQueryContainer(product);
    Assert.assertTrue(new UniversalIsomorphismTester().isIsomorph(molecule2, queryAtom));
  }
コード例 #4
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  /**
   * A unit test suite for JUnit.
   *
   * @return The test suite
   */
  @Test
  public void testCDKConstants_REACTIVE_CENTER() throws Exception {
    IReactionProcess type = new RadicalSiteHrBetaReaction();

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

    /* manually put the reactive center */
    molecule.getAtom(3).setFlag(CDKConstants.REACTIVE_CENTER, true);
    molecule.getAtom(0).setFlag(CDKConstants.REACTIVE_CENTER, true);
    molecule.getAtom(6).setFlag(CDKConstants.REACTIVE_CENTER, true);
    molecule.getBond(5).setFlag(CDKConstants.REACTIVE_CENTER, true);

    List<IParameterReact> paramList = new ArrayList<IParameterReact>();
    IParameterReact param = new SetReactionCenter();
    param.setParameter(Boolean.TRUE);
    paramList.add(param);
    type.setParameterList(paramList);

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

    IAtomContainer reactant = setOfReactions.getReaction(0).getReactants().getAtomContainer(0);
    Assert.assertTrue(molecule.getAtom(6).getFlag(CDKConstants.REACTIVE_CENTER));
    Assert.assertTrue(reactant.getAtom(6).getFlag(CDKConstants.REACTIVE_CENTER));
    Assert.assertTrue(molecule.getAtom(0).getFlag(CDKConstants.REACTIVE_CENTER));
    Assert.assertTrue(reactant.getAtom(0).getFlag(CDKConstants.REACTIVE_CENTER));
    Assert.assertTrue(molecule.getAtom(3).getFlag(CDKConstants.REACTIVE_CENTER));
    Assert.assertTrue(reactant.getAtom(3).getFlag(CDKConstants.REACTIVE_CENTER));
    Assert.assertTrue(molecule.getBond(5).getFlag(CDKConstants.REACTIVE_CENTER));
    Assert.assertTrue(reactant.getBond(5).getFlag(CDKConstants.REACTIVE_CENTER));
  }
コード例 #5
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  /**
   * Initiate process. It is needed to call the addExplicitHydrogensToSatisfyValency from the class
   * tools.HydrogenAdder.
   *
   * @param reactants reactants of the reaction
   * @param agents agents of the reaction (Must be in this case null)
   * @exception CDKException Description of the Exception
   */
  @TestMethod("testInitiate_IMoleculeSet_IMoleculeSet")
  public IReactionSet initiate(IMoleculeSet reactants, IMoleculeSet agents) throws CDKException {

    logger.debug("initiate reaction: HeterolyticCleavagePBReaction");

    if (reactants.getMoleculeCount() != 1) {
      throw new CDKException("HeterolyticCleavagePBReaction only expects one reactant");
    }
    if (agents != null) {
      throw new CDKException("HeterolyticCleavagePBReaction don't expects agents");
    }

    IReactionSet setOfReactions =
        DefaultChemObjectBuilder.getInstance().newInstance(IReactionSet.class);
    IMolecule reactant = reactants.getMolecule(0);

    /* if the parameter hasActiveCenter is not fixed yet, set the active centers*/
    IParameterReact ipr = super.getParameterClass(SetReactionCenter.class);
    if (ipr != null && !ipr.isSetParameter()) setActiveCenters(reactant);

    Iterator<IBond> bondis = reactant.bonds().iterator();
    while (bondis.hasNext()) {
      IBond bondi = bondis.next();
      IAtom atom1 = bondi.getAtom(0);
      IAtom atom2 = bondi.getAtom(1);
      if (bondi.getFlag(CDKConstants.REACTIVE_CENTER)
          && bondi.getOrder() != IBond.Order.SINGLE
          && atom1.getFlag(CDKConstants.REACTIVE_CENTER)
          && atom2.getFlag(CDKConstants.REACTIVE_CENTER)
          && (atom1.getFormalCharge() == CDKConstants.UNSET ? 0 : atom1.getFormalCharge()) == 0
          && (atom2.getFormalCharge() == CDKConstants.UNSET ? 0 : atom2.getFormalCharge()) == 0
          && reactant.getConnectedSingleElectronsCount(atom1) == 0
          && reactant.getConnectedSingleElectronsCount(atom2) == 0) {

        /**/
        for (int j = 0; j < 2; j++) {

          ArrayList<IAtom> atomList = new ArrayList<IAtom>();
          if (j == 0) {
            atomList.add(atom1);
            atomList.add(atom2);
          } else {
            atomList.add(atom2);
            atomList.add(atom1);
          }
          ArrayList<IBond> bondList = new ArrayList<IBond>();
          bondList.add(bondi);

          IMoleculeSet moleculeSet = reactant.getBuilder().newInstance(IMoleculeSet.class);
          moleculeSet.addMolecule(reactant);
          IReaction reaction = mechanism.initiate(moleculeSet, atomList, bondList);
          if (reaction == null) continue;
          else setOfReactions.addReaction(reaction);
        }
      }
    }
    return setOfReactions;
  }
  private void callDefaultReactions() {
    List<IParameterReact> paramList = new ArrayList<IParameterReact>();
    IParameterReact param = new SetReactionCenter();
    param.setParameter(Boolean.FALSE);
    paramList.add(param);

    IReactionProcess type = new SharingLonePairReaction();
    try {
      type.setParameterList(paramList);
    } catch (CDKException e) {
      e.printStackTrace();
    }
    reactionsList.add(type);

    type = new PiBondingMovementReaction();
    List<IParameterReact> paramList2 = new ArrayList<IParameterReact>();
    IParameterReact param2 = new SetReactionCenter();
    param2.setParameter(Boolean.FALSE);
    paramList2.add(param2);
    try {
      type.setParameterList(paramList2);
    } catch (CDKException e) {
      e.printStackTrace();
    }
    reactionsList.add(type);

    type = new RearrangementAnionReaction();
    try {
      type.setParameterList(paramList);
    } catch (CDKException e) {
      e.printStackTrace();
    }
    reactionsList.add(type);

    type = new RearrangementCationReaction();
    try {
      type.setParameterList(paramList);
    } catch (CDKException e) {
      e.printStackTrace();
    }
    reactionsList.add(type);

    type = new RearrangementLonePairReaction();
    try {
      type.setParameterList(paramList);
    } catch (CDKException e) {
      e.printStackTrace();
    }
    reactionsList.add(type);

    type = new RearrangementRadicalReaction();
    try {
      type.setParameterList(paramList);
    } catch (CDKException e) {
      e.printStackTrace();
    }
    reactionsList.add(type);
  }
コード例 #7
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  /**
   * 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 #8
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  /**
   * 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));
  }
コード例 #9
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  /**
   * Initiate process. It is needed to call the addExplicitHydrogensToSatisfyValency from the class
   * tools.HydrogenAdder.
   *
   * @exception CDKException Description of the Exception
   * @param reactants reactants of the reaction.
   * @param agents agents of the reaction (Must be in this case null).
   */
  @TestMethod("testInitiate_IAtomContainerSet_IAtomContainerSet")
  public IReactionSet initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
      throws CDKException {

    logger.debug("initiate reaction: RearrangementRadicalReaction");

    if (reactants.getAtomContainerCount() != 1) {
      throw new CDKException("RearrangementRadicalReaction only expects one reactant");
    }
    if (agents != null) {
      throw new CDKException("RearrangementRadicalReaction don't expects agents");
    }

    IReactionSet setOfReactions =
        DefaultChemObjectBuilder.getInstance().newInstance(IReactionSet.class);
    IAtomContainer reactant = reactants.getAtomContainer(0);

    /* if the parameter hasActiveCenter is not fixed yet, set the active centers*/
    IParameterReact ipr = super.getParameterClass(SetReactionCenter.class);
    if (ipr != null && !ipr.isSetParameter()) setActiveCenters(reactant);

    Iterator<IAtom> atoms = reactants.getAtomContainer(0).atoms().iterator();
    while (atoms.hasNext()) {
      IAtom atomi = atoms.next();
      if (atomi.getFlag(CDKConstants.REACTIVE_CENTER)
          && reactant.getConnectedSingleElectronsCount(atomi) == 1) {

        Iterator<IBond> bondis = reactant.getConnectedBondsList(atomi).iterator();

        while (bondis.hasNext()) {
          IBond bondi = bondis.next();

          if (bondi.getFlag(CDKConstants.REACTIVE_CENTER)
              && bondi.getOrder() == IBond.Order.SINGLE) {

            IAtom atomj = bondi.getConnectedAtom(atomi);
            if (atomi.getFlag(CDKConstants.REACTIVE_CENTER)
                && (atomj.getFormalCharge() == CDKConstants.UNSET ? 0 : atomj.getFormalCharge())
                    == 0
                && reactant.getConnectedSingleElectronsCount(atomj) == 0) {

              Iterator<IBond> bondjs = reactant.getConnectedBondsList(atomj).iterator();
              while (bondjs.hasNext()) {
                IBond bondj = bondjs.next();

                if (bondj.equals(bondi)) continue;

                if (bondj.getFlag(CDKConstants.REACTIVE_CENTER)
                    && bondj.getOrder() == IBond.Order.DOUBLE) {

                  IAtom atomk = bondj.getConnectedAtom(atomj);
                  if (atomk.getFlag(CDKConstants.REACTIVE_CENTER)
                      && (atomk.getFormalCharge() == CDKConstants.UNSET
                              ? 0
                              : atomk.getFormalCharge())
                          == 0
                      && reactant.getConnectedSingleElectronsCount(atomk) == 0) {

                    ArrayList<IAtom> atomList = new ArrayList<IAtom>();
                    atomList.add(atomi);
                    atomList.add(atomj);
                    atomList.add(atomk);
                    ArrayList<IBond> bondList = new ArrayList<IBond>();
                    bondList.add(bondi);
                    bondList.add(bondj);

                    IAtomContainerSet moleculeSet =
                        reactant.getBuilder().newInstance(IAtomContainerSet.class);
                    moleculeSet.addAtomContainer(reactant);
                    IReaction reaction = mechanism.initiate(moleculeSet, atomList, bondList);
                    if (reaction == null) continue;
                    else setOfReactions.addReaction(reaction);
                  }
                }
              }
            }
          }
        }
      }
    }
    return setOfReactions;
  }