/**
  * Takes an object which subclasses IChemObject, e.g.Molecule, and will read this (from file,
  * database, internet etc). If the specific implementation does not support a specific IChemObject
  * it will throw an Exception.
  *
  * @param object The object that subclasses IChemObject
  * @return The IChemObject read
  * @exception CDKException
  */
 public IChemObject read(IChemObject object) throws CDKException {
   if (object instanceof IReaction) {
     return (IChemObject) readReaction(object.getBuilder());
   } else if (object instanceof IReactionSet) {
     IReactionSet reactionSet = object.getBuilder().newReactionSet();
     reactionSet.addReaction(readReaction(object.getBuilder()));
     return reactionSet;
   } else if (object instanceof IChemModel) {
     IChemModel model = object.getBuilder().newChemModel();
     IReactionSet reactionSet = object.getBuilder().newReactionSet();
     reactionSet.addReaction(readReaction(object.getBuilder()));
     model.setReactionSet(reactionSet);
     return model;
   } else if (object instanceof IChemFile) {
     IChemFile chemFile = object.getBuilder().newChemFile();
     IChemSequence sequence = object.getBuilder().newChemSequence();
     sequence.addChemModel((IChemModel) read(object.getBuilder().newChemModel()));
     chemFile.addChemSequence(sequence);
     return chemFile;
   } else {
     throw new CDKException(
         "Only supported are Reaction and ChemModel, and not "
             + object.getClass().getName()
             + ".");
   }
 }
コード例 #2
0
  /**
   * 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 #3
0
  /**
   * 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 #4
0
  /**
   * 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 #5
0
  /**
   * 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));
  }
  /**
   * Get the resonance structures from an IMolecule.
   *
   * @param molecule The IMolecule to analyze
   * @return The different resonance structures
   */
  @TestMethod("testGetStructures_IMolecule")
  public IMoleculeSet getStructures(IMolecule molecule) {
    int countStructure = 0;
    IMoleculeSet setOfMol = molecule.getBuilder().newMoleculeSet();
    setOfMol.addMolecule(molecule);

    for (int i = 0; i < setOfMol.getMoleculeCount(); i++) {
      IMolecule mol = setOfMol.getMolecule(i);
      for (IReactionProcess aReactionsList : reactionsList) {
        IReactionProcess reaction = aReactionsList;
        IMoleculeSet setOfReactants = molecule.getBuilder().newMoleculeSet();
        setOfReactants.addMolecule(mol);
        try {
          IReactionSet setOfReactions = reaction.initiate(setOfReactants, null);
          if (setOfReactions.getReactionCount() != 0)
            for (int k = 0; k < setOfReactions.getReactionCount(); k++)
              for (int j = 0;
                  j < setOfReactions.getReaction(k).getProducts().getAtomContainerCount();
                  j++) {
                IMolecule product = setOfReactions.getReaction(k).getProducts().getMolecule(j);
                if (!existAC(setOfMol, product)) {
                  setOfMol.addMolecule(product);
                  countStructure++;
                  if (countStructure > maxStructures) return setOfMol;
                }
              }
        } catch (CDKException e) {
          e.printStackTrace();
        }
      }
    }
    return setOfMol;
  }
コード例 #7
0
  /**
   * 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;
  }
コード例 #8
0
	private static void setReactionIDs(final IChemModel chemModel) {
		// we give all reactions an ID, in case they have none
		// IDs are needed for handling in JCP
		final IReactionSet reactionSet = chemModel.getReactionSet();
		if (reactionSet != null) {
			int i = 0;
			for (final IReaction reaction : reactionSet.reactions()) {
				if (reaction.getID() == null) {
					reaction.setID("Reaction " + ++i);
				}
			}
		}
	}
コード例 #9
0
ファイル: MDLRXNV3000Reader.java プロジェクト: jonalv/cdk
 @TestMethod("testReadReactions1")
 public <T extends IChemObject> T read(T object) throws CDKException {
   if (object instanceof IReaction) {
     return (T) readReaction(object.getBuilder());
   } else if (object instanceof IChemModel) {
     IChemModel model = object.getBuilder().newInstance(IChemModel.class);
     IReactionSet reactionSet = object.getBuilder().newInstance(IReactionSet.class);
     reactionSet.addReaction(readReaction(object.getBuilder()));
     model.setReactionSet(reactionSet);
     return (T) model;
   } else {
     throw new CDKException(
         "Only supported are Reaction and ChemModel, and not "
             + object.getClass().getName()
             + ".");
   }
 }
コード例 #10
0
  private IReaction checkForXReactionFile(IChemFile chemFile, int numberOfReactions) {
    Assert.assertNotNull(chemFile);

    Assert.assertEquals(chemFile.getChemSequenceCount(), 1);
    org.openscience.cdk.interfaces.IChemSequence seq = chemFile.getChemSequence(0);
    Assert.assertNotNull(seq);

    Assert.assertEquals(seq.getChemModelCount(), 1);
    org.openscience.cdk.interfaces.IChemModel model = seq.getChemModel(0);
    Assert.assertNotNull(model);

    IReactionSet reactionSet = model.getReactionSet();
    Assert.assertNotNull(reactionSet);

    Assert.assertEquals(reactionSet.getReactionCount(), numberOfReactions);
    IReaction reaction = null;
    for (int i = 0; i < numberOfReactions; i++) {
      reaction = reactionSet.getReaction(i);
      Assert.assertNotNull(reaction);
    }
    return reaction;
  }
コード例 #11
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 #12
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));
  }
コード例 #13
0
  /**
   * 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;
  }