예제 #1
0
파일: Misc.java 프로젝트: egonw/cdkr
 public static IAtomContainer getMoleculeWithCoordinates(IAtomContainer molecule)
     throws Exception {
   StructureDiagramGenerator sdg = new StructureDiagramGenerator();
   sdg.setMolecule((IMolecule) molecule);
   sdg.generateCoordinates();
   return sdg.getMolecule();
 }
예제 #2
0
  /*
   * Creates a structure image based on a MOL string. The image rendering is
   * done with CDK.
   */
  public final Image getImage4MOL(IAtomContainer molAC) throws Exception {

    // creates CDK Molecule object and get the renderer
    // Molecule   mol      = prepareMolecule(molfile);
    IMolecule molSource = new Molecule(molAC);
    StructureDiagramGenerator sdg = new StructureDiagramGenerator();
    sdg.setMolecule(molSource);
    sdg.generateCoordinates();
    IMolecule mol = sdg.getMolecule();

    Java2DRenderer renderer = prepareRenderer(mol);

    BufferedImage bimage = null;
    try {

      // paint molecule to java.awt.BufferedImage
      bimage = new BufferedImage(vRenderSizeX, vRenderSizeY, BufferedImage.TYPE_BYTE_INDEXED);
      Graphics2D g = bimage.createGraphics();
      g.setBackground(Color.WHITE);
      g.setColor(Color.WHITE);
      g.fillRect(0, 0, vRenderSizeX, vRenderSizeY);
      renderer.paintMolecule(mol, g, new Rectangle(0, 0, vRenderSizeX, vRenderSizeY));

    } catch (Exception e) {
      e.printStackTrace();
      throw new Exception("Rendering of structure(s) failed");
    }

    return bimage;
  }
예제 #3
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  /*
   * Creates a structure PDF based on a MOL string
   */
  public final void writeMOL2PDFFile(IMolecule molSource, File epsFile) throws Exception {

    // creates CDK Molecule object and get the renderer
    // Molecule   mol      = prepareMolecule(MOLString);

    StructureDiagramGenerator sdg = new StructureDiagramGenerator();
    sdg.setMolecule(molSource);
    sdg.generateCoordinates();
    IMolecule mol = sdg.getMolecule();

    Java2DRenderer renderer = prepareRenderer(mol);

    try {

      // paint molecule to java.awt.BufferedImage
      VectorGraphics vg = new PDFGraphics2D(epsFile, new Dimension(vRenderSizeX, vRenderSizeY));

      Properties p = new Properties();
      p.setProperty("PageSize", "A5");
      vg.setProperties(p);
      vg.startExport();
      renderer.paintMolecule(mol, vg, new Rectangle(vRenderSizeX, vRenderSizeY));
      vg.endExport();
    } catch (Exception e) {
      e.printStackTrace();
      throw new Exception("PDF rendering of structure(s) failed");
    }
  }
예제 #4
0
 /**
  * Automatically generate coordinates if a user has provided a molecule without them.
  *
  * @param container a molecule
  * @return if coordinates needed to be generated
  * @throws CDKException coordinates could not be generated
  */
 private boolean ensure2dLayout(IAtomContainer container) throws CDKException {
   if (!GeometryUtil.has2DCoordinates(container)) {
     StructureDiagramGenerator sdg = new StructureDiagramGenerator();
     sdg.generateCoordinates(container);
     return true;
   }
   return false;
 }
 private void atomLayout(IAtomContainer atomContainer) {
   IMolecule mol = atomContainer.getBuilder().newInstance(IMolecule.class, atomContainer);
   sdg.setMolecule(mol, false);
   try {
     sdg.generateCoordinates();
   } catch (Exception e) {
     e.printStackTrace();
   }
 }
예제 #6
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  private void display(IAtomContainer molecule) {
    StructureDiagramGenerator sdg = new StructureDiagramGenerator();

    try {
      sdg.setMolecule((IAtomContainer) molecule.clone());
      sdg.generateCoordinates(new Vector2d(0, 1));
    } catch (Exception exc) {
      System.out.println("*** Exit due to an unexpected error during coordinate generation ***");
      exc.printStackTrace();
    }
  }
	/**
	 * Helper method to generate 2d coordinates when JChempaint loads a molecule
	 * without 2D coordinates. Typically happens for SMILES strings.
	 * 
	 * @param molecules
	 * @throws Exception
	 */
	private static void generate2dCoordinates(
			final List<IAtomContainer> molecules) {
		final StructureDiagramGenerator sdg = new StructureDiagramGenerator();
		for (int atIdx = 0; atIdx < molecules.size(); atIdx++) {
			final IAtomContainer mol = molecules.get(atIdx);
			sdg.setMolecule(mol.getBuilder().newInstance(IAtomContainer.class,
					mol));
			try {
				sdg.generateCoordinates();
			} catch (final Exception e) {
				e.printStackTrace();
			}
			final IAtomContainer ac = sdg.getMolecule();
			for (int i = 0; i < ac.getAtomCount(); i++) {
				mol.getAtom(i).setPoint2d(ac.getAtom(i).getPoint2d());
			}
		}
	}
예제 #8
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  public static void main(final String[] args) {

    //        String mf;
    //        String molfile;

    try {
      //            BufferedReader reader = new BufferedReader(new FileReader("renderTest.mol"));
      //            StringBuffer   sbuff  = new StringBuffer();
      //            String         line;
      //
      //            while ( (line = reader.readLine()) != null ) {
      //                sbuff.append(line + "\n");
      //            }
      //            reader.close();
      //            molfile = sbuff.toString();
      //            System.out.println(molfile);

      // the graph
      SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
      PubChemWebService pw = new PubChemWebService();
      String PCID = "1148";
      IAtomContainer container = pw.getSingleMol(PCID);
      container = AtomContainerManipulator.removeHydrogens(container);
      //            IAtomContainer container = sp.parseSmiles("OC1C(O)=COC(CO)C1(O)");

      // Render.Draw(container, "test");

      IMolecule test = new Molecule(container);
      StructureDiagramGenerator sdg = new StructureDiagramGenerator();
      sdg.setMolecule(test);
      sdg.generateCoordinates();
      IMolecule mol = sdg.getMolecule();

      // adds implicit H atoms to molecule
      //    		CDKAtomTypeMatcher matcher = CDKAtomTypeMatcher.getInstance(mol.getBuilder());
      //    		for (IAtom atom : mol.atoms()) {
      //    			IAtomType type = matcher.findMatchingAtomType(mol, atom);
      //	    		AtomTypeManipulator.configure(atom, type);
      //			}
      //
      //    		CDKHydrogenAdder adder = CDKHydrogenAdder.getInstance(mol.getBuilder());
      //    		adder.addImplicitHydrogens(mol);
      //    		AtomContainerManipulator.convertImplicitToExplicitHydrogens(mol);

      // detects aromaticity; used to display aromatic ring systems correctly
      CDKHueckelAromaticityDetector.detectAromaticity(mol);

      Render.Draw(mol, "test");

      DisplayStructureVector test12 =
          new DisplayStructureVector(200, 200, "/home/swolf/", true, true);
      // test12.writeMOL2PNGFile(mol, "test_cdk12.png");
      //    		test12.writeMOL2PDFFile(mol, new File("/home/swolf/test_cdk12.pdf"));
      test12.writeMOL2SVGFile(mol, new File("/home/swolf/" + PCID + ".svg"));

      // ChemRenderer crender = new ChemRenderer();
      // crender.writeMOL2PNGFile(mol, new File("/home/swolf/test_new.png"));
      // crender.writeMOL2EPSFile(mol, new File("/home/swolf/test_new.eps"));
      // crender.writeMOL2PDFFile(mol, new File("/home/swolf/test_new.pdf"));

      // crender.writeMOL2SVGFile(molfile,new File("Output.svg"));

    } catch (Exception e) {
      System.out.println("Error: " + e.getMessage() + ".");
      e.printStackTrace();
    }
  }
	/**
	 * Inserts a molecule into the current set, usually from Combobox or Insert
	 * field, with possible shifting of the existing set.
	 * 
	 * @param chemPaintPanel
	 * @param molecule
	 * @param generateCoordinates
	 * @param shiftPanel
	 * @throws CDKException
	 */
	public static void generateModel(
			final AbstractJChemPaintPanel chemPaintPanel,
			IAtomContainer molecule, final boolean generateCoordinates,
			final boolean shiftPasted) throws CDKException {
		if (molecule == null) {
			return;
		}

		final IChemModel chemModel = chemPaintPanel.getChemModel();
		IAtomContainerSet moleculeSet = chemModel.getMoleculeSet();
		if (moleculeSet == null) {
			moleculeSet = new AtomContainerSet();
		}

		// On copy & paste on top of an existing drawn structure, prevent the
		// pasted section to be drawn exactly on top or to far away from the
		// original by shifting it to a fixed position next to it.

		if (shiftPasted) {
			double maxXCurr = Double.NEGATIVE_INFINITY;
			double minXPaste = Double.POSITIVE_INFINITY;

			for (final IAtomContainer atc : moleculeSet.atomContainers()) {
				// Detect the right border of the current structure..
				for (final IAtom atom : atc.atoms()) {
					if (atom.getPoint2d().x > maxXCurr) {
						maxXCurr = atom.getPoint2d().x;
					}
				}
				// Detect the left border of the pasted structure..
				for (final IAtom atom : molecule.atoms()) {
					if (atom.getPoint2d().x < minXPaste) {
						minXPaste = atom.getPoint2d().x;
					}
				}
			}

			if (maxXCurr != Double.NEGATIVE_INFINITY
					&& minXPaste != Double.POSITIVE_INFINITY) {
				// Shift the pasted structure to be nicely next to the existing
				// one.
				final int MARGIN = 1;
				final double SHIFT = maxXCurr - minXPaste;
				for (final IAtom atom : molecule.atoms()) {
					atom.setPoint2d(new Point2d(atom.getPoint2d().x + MARGIN
							+ SHIFT, atom.getPoint2d().y));
				}
			}
		}

		if (generateCoordinates) {
			// now generate 2D coordinates
			final StructureDiagramGenerator sdg = new StructureDiagramGenerator();
			sdg.setTemplateHandler(new TemplateHandler(moleculeSet.getBuilder()));
			try {
				sdg.setMolecule(molecule);
				sdg.generateCoordinates(new Vector2d(0, 1));
				molecule = sdg.getMolecule();
			} catch (final Exception exc) {
				JOptionPane.showMessageDialog(chemPaintPanel,
						GT._("Structure could not be generated"));
				throw new CDKException("Cannot depict structure");
			}
		}

		if (moleculeSet.getAtomContainer(0).getAtomCount() == 0) {
			moleculeSet.getAtomContainer(0).add(molecule);
		} else {
			moleculeSet.addAtomContainer(molecule);
		}

		final IUndoRedoFactory undoRedoFactory = chemPaintPanel.get2DHub()
				.getUndoRedoFactory();
		final UndoRedoHandler undoRedoHandler = chemPaintPanel.get2DHub()
				.getUndoRedoHandler();

		if (undoRedoFactory != null) {
			final IUndoRedoable undoredo = undoRedoFactory
					.getAddAtomsAndBondsEdit(chemPaintPanel.get2DHub()
							.getIChemModel(), molecule, null, "Paste",
							chemPaintPanel.get2DHub());
			undoRedoHandler.postEdit(undoredo);
		}

		chemPaintPanel.getChemModel().setMoleculeSet(moleculeSet);
		chemPaintPanel.updateUndoRedoControls();
		chemPaintPanel.get2DHub().updateView();
	}
예제 #10
0
  /*
   * this is a test contributed by mario baseda / see bug #1610997
   *  @cdk.bug 1610997
   */
  @Test
  public void testModel3D_bug_1610997() throws Exception {
    Assume.assumeTrue(runSlowTests());

    boolean notCalculatedResults = false;
    List inputList = new ArrayList();

    ////////////////////////////////////////////////////////////////////////////////////////////
    // generate the input molecules. This are molecules without x, y, z coordinats

    String[] smiles =
        new String[] {
          "CC",
          "OCC",
          "O(C)CCC",
          "c1ccccc1",
          "C(=C)=C",
          "OCC=CCc1ccccc1(C=C)",
          "O(CC=C)CCN",
          "CCCCCCCCCCCCCCC",
          "OCC=CCO",
          "NCCCCN"
        };
    SmilesParser sp = new SmilesParser(NoNotificationChemObjectBuilder.getInstance());
    IAtomContainer[] atomContainer = new IAtomContainer[smiles.length];
    for (int i = 0; i < smiles.length; i++) {
      atomContainer[i] = sp.parseSmiles(smiles[i]);

      inputList.add(atomContainer[i]);
    }
    System.out.println(inputList.size());
    ///////////////////////////////////////////////////////////////////////////////////////////
    // Generate 2D coordinats for the input molecules with the Structure Diagram Generator

    StructureDiagramGenerator str;
    List resultList = new ArrayList();
    for (Iterator iter = inputList.iterator(); iter.hasNext(); ) {
      IAtomContainer molecules = (IAtomContainer) iter.next();
      str = new StructureDiagramGenerator();
      str.setMolecule((IMolecule) molecules);
      str.generateCoordinates();
      resultList.add(str.getMolecule());
    }
    inputList = resultList;

    /////////////////////////////////////////////////////////////////////////////////////////////
    // Delete x and y coordinats

    for (Iterator iter = inputList.iterator(); iter.hasNext(); ) {
      IAtomContainer molecules = (IAtomContainer) iter.next();
      for (Iterator atom = molecules.atoms().iterator(); atom.hasNext(); ) {
        Atom last = (Atom) atom.next();
        last.setPoint2d(null);
      }
    }

    ////////////////////////////////////////////////////////////////////////////////////////////////////
    // Test for the method Model3DBuildersWithMM2ForceField

    ModelBuilder3D mb3d = ModelBuilder3D.getInstance();
    for (Iterator iter = inputList.iterator(); iter.hasNext(); ) {
      IAtomContainer molecules = (IAtomContainer) iter.next();
      IMolecule mol = molecules.getBuilder().newInstance(IMolecule.class, molecules);
      mol = mb3d.generate3DCoordinates(mol, false);
      System.out.println("Calculation done");
    }

    for (Iterator iter = inputList.iterator(); iter.hasNext(); ) {
      IAtomContainer molecule = (IAtomContainer) iter.next();
      checkAverageBondLength(molecule);
      for (Iterator atom = molecule.atoms().iterator(); atom.hasNext(); ) {
        Atom last = (Atom) atom.next();
        if (last.getPoint3d() == null) notCalculatedResults = true;
      }
    }
    Assert.assertFalse(notCalculatedResults);
  }
예제 #11
0
 /**
  * Automatically generate coordinates if a user has provided reaction without them.
  *
  * @param rxn reaction
  * @throws CDKException coordinates could not be generated
  */
 private void ensure2dLayout(IReaction rxn) throws CDKException {
   StructureDiagramGenerator sdg = new StructureDiagramGenerator();
   sdg.setAlignMappedReaction(alignMappedReactions);
   sdg.generateCoordinates(rxn);
 }