Hi, When I draw the single oxygen in the JChemPaint Applet (http://www.ebi.ac.uk/steinbeck-srv/jchempaint-nightly/EditorApplet.html), it automatically adds the implicit "H2". I would like to do this as well, but could not find a way to accomplish that. I only get a single "O". Do I need to set a parameter for one of the generators or something like this? Any help would be appreciated.
Thanks, Martin String smiles = "O"; SmilesParser parser = new SmilesParser(DefaultChemObjectBuilder.getInstance()); mol = m_parser.parseSmiles(smiles); StructureDiagramGenerator sdg = new StructureDiagramGenerator(mol); sdg.generateCoordinates(); mol = sdg.getMolecule(); int height = 150; int width = 150; java.awt.Rectangle drawArea = new java.awt.Rectangle(width, height); BufferedImage image = new BufferedImage(width, height, BufferedImage.TYPE_INT_RGB); List<IGenerator<IAtomContainer>> generators = new ArrayList<IGenerator<IAtomContainer>>(); generators.add(new BasicSceneGenerator()); generators.add(new BasicBondGenerator()); generators.add(new RingGenerator()); generators.add(new BasicAtomGenerator()); // the renderer needs to have a toolkit-specific font manager AtomContainerRenderer renderer = new AtomContainerRenderer(generators, new AWTFontManager()); // the call to 'setup' only needs to be done on the first paint renderer.setup(mol, drawArea); java.awt.Rectangle rect = renderer.calculateDiagramBounds(mol); renderer.setZoomToFit(width, height, rect.width, rect.height); // paint the background Graphics2D g2 = (Graphics2D) image.getGraphics(); g2.setColor(Color.WHITE); g2.fillRect(0, 0, width, height); // the paint method also needs a toolkit-specific renderer renderer.paint(mol, new AWTDrawVisitor(g2)); ------------------------------------------------------------------------------ Write once. Port to many. Get the SDK and tools to simplify cross-platform app development. Create new or port existing apps to sell to consumers worldwide. Explore the Intel AppUpSM program developer opportunity. appdeveloper.intel.com/join http://p.sf.net/sfu/intel-appdev _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
