cdk Rendering Image from SMILES

The code below takes SMILES string as input and renders the structure diagram of the molecule. The program works with cdk-1.3.4.jar and cdk-jchempaint-8.jar

	/*
	* To change this template, choose Tools | Templates
	* and open the template in the editor.
	*/
	/*
	* ImageRenderer.java
	*
	* Created on Feb 1, 2011, 11:02:52 PM
	*/
	/**
	* @author Harish Sankar
	* @version 1.0
	*/
	import java.awt.Color;
	import java.awt.Dimension;
	import java.awt.Graphics2D;
	import java.awt.Image;
	import java.awt.Rectangle;
	import java.awt.Toolkit;
	import java.awt.image.BufferedImage;
	import java.util.ArrayList;
	import java.util.List;
	import java.util.logging.Level;
	import java.util.logging.Logger;
	import javax.swing.ImageIcon;
	import org.openscience.cdk.DefaultChemObjectBuilder;
	import org.openscience.cdk.Molecule;
	import org.openscience.cdk.exception.InvalidSmilesException;
	import org.openscience.cdk.interfaces.IMolecule;
	import org.openscience.cdk.layout.StructureDiagramGenerator;
	import org.openscience.cdk.renderer.AtomContainerRenderer;
	import org.openscience.cdk.renderer.font.AWTFontManager;
	import org.openscience.cdk.renderer.generators.BasicAtomGenerator;
	import org.openscience.cdk.renderer.generators.BasicBondGenerator;
	import org.openscience.cdk.renderer.generators.BasicSceneGenerator;
	import org.openscience.cdk.renderer.visitor.AWTDrawVisitor;
	import org.openscience.cdk.smiles.SmilesParser;
	import org.openscience.cdk.templates.MoleculeFactory;
	/**
	*
	* @author Hari
	*/
	public class ImageRenderer extends javax.swing.JFrame {
	/** Creates new form ImageRenderer */
	public ImageRenderer() {
	initComponents();
	Dimension screenSize = Toolkit.getDefaultToolkit().getScreenSize();
	Dimension dim = new Dimension(screenSize.width-8, screenSize.height-40);
	this.setMinimumSize(dim);
	this.validate();
	}
	/** This method is called from within the constructor to
	* initialize the form.
	* WARNING: Do NOT modify this code. The content of this method is
	* always regenerated by the Form Editor.
	*/
	@SuppressWarnings("unchecked")
	// <editor-fold defaultstate="collapsed" desc="Generated Code">
	private void initComponents() {
	jTextField1 = new javax.swing.JTextField();
	jLabel1 = new javax.swing.JLabel();
	jButton1 = new javax.swing.JButton();
	jPanel1 = new javax.swing.JPanel();
	jLabel2 = new javax.swing.JLabel();
	setDefaultCloseOperation(javax.swing.WindowConstants.EXIT_ON_CLOSE);
	jTextField1.setText("NC(CO)C(=O)O");
	jLabel1.setText("Smiles String");
	jButton1.setText("Generate");
	jButton1.addActionListener(new java.awt.event.ActionListener() {
	public void actionPerformed(java.awt.event.ActionEvent evt) {
	jButton1ActionPerformed(evt);
	}
	});
	jPanel1.setBackground(new java.awt.Color(255, 255, 255));
	jPanel1.setBorder(javax.swing.BorderFactory.createEtchedBorder());
	jPanel1.setForeground(new java.awt.Color(236, 233, 216));
	javax.swing.GroupLayout jPanel1Layout = new javax.swing.GroupLayout(jPanel1);
	jPanel1.setLayout(jPanel1Layout);
	jPanel1Layout.setHorizontalGroup(
	jPanel1Layout.createParallelGroup(javax.swing.GroupLayout.Alignment.LEADING)
	.addComponent(jLabel2, javax.swing.GroupLayout.DEFAULT_SIZE, 376, Short.MAX_VALUE)
	);
	jPanel1Layout.setVerticalGroup(
	jPanel1Layout.createParallelGroup(javax.swing.GroupLayout.Alignment.LEADING)
	.addComponent(jLabel2, javax.swing.GroupLayout.DEFAULT_SIZE, 246, Short.MAX_VALUE)
	);
	javax.swing.GroupLayout layout = new javax.swing.GroupLayout(getContentPane());
	getContentPane().setLayout(layout);
	layout.setHorizontalGroup(
	layout.createParallelGroup(javax.swing.GroupLayout.Alignment.LEADING)
	.addGroup(layout.createSequentialGroup()
	.addContainerGap()
	.addComponent(jPanel1, javax.swing.GroupLayout.DEFAULT_SIZE, javax.swing.GroupLayout.DEFAULT_SIZE, Short.MAX_VALUE)
	.addContainerGap())
	.addGroup(layout.createSequentialGroup()
	.addGap(18, 18, 18)
	.addComponent(jLabel1)
	.addPreferredGap(javax.swing.LayoutStyle.ComponentPlacement.UNRELATED)
	.addComponent(jTextField1, javax.swing.GroupLayout.DEFAULT_SIZE, 209, Short.MAX_VALUE)
	.addPreferredGap(javax.swing.LayoutStyle.ComponentPlacement.RELATED)
	.addComponent(jButton1)
	.addGap(20, 20, 20))
	);
	layout.setVerticalGroup(
	layout.createParallelGroup(javax.swing.GroupLayout.Alignment.LEADING)
	.addGroup(layout.createSequentialGroup()
	.addContainerGap()
	.addGroup(layout.createParallelGroup(javax.swing.GroupLayout.Alignment.BASELINE)
	.addComponent(jLabel1)
	.addComponent(jButton1)
	.addComponent(jTextField1, javax.swing.GroupLayout.PREFERRED_SIZE, javax.swing.GroupLayout.DEFAULT_SIZE, javax.swing.GroupLayout.PREFERRED_SIZE))
	.addPreferredGap(javax.swing.LayoutStyle.ComponentPlacement.RELATED)
	.addComponent(jPanel1, javax.swing.GroupLayout.DEFAULT_SIZE, javax.swing.GroupLayout.DEFAULT_SIZE, Short.MAX_VALUE)
	.addContainerGap())
	);
	pack();
	}// </editor-fold>
	private void jButton1ActionPerformed(java.awt.event.ActionEvent evt) {
	try {
	// TODO add your handling code here:
	int WIDTH = 400;
	int HEIGHT = 400;
	// the draw area and the image should be the same size
	Rectangle drawArea = new Rectangle(WIDTH, HEIGHT);
	Image image = new BufferedImage(WIDTH, HEIGHT, BufferedImage.TYPE_INT_RGB);
	IMolecule triazole = MoleculeFactory.makeCyclobutane();
	Molecule molecule = (Molecule) new SmilesParser(DefaultChemObjectBuilder.getInstance()).parseSmiles(jTextField1.getText());
	StructureDiagramGenerator sdg = new StructureDiagramGenerator();
	sdg.setMolecule(molecule);
	try {
	sdg.generateCoordinates();
	} catch (Exception ex) {
	//Logger.getLogger(Main.class.getName()).log(Level.SEVERE, null, ex);
	}
	triazole = sdg.getMolecule();
	// generators make the image elements
	List generators = new ArrayList();
	generators.add(new BasicSceneGenerator());
	generators.add(new BasicBondGenerator());
	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(triazole, drawArea);
	// 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(triazole, new AWTDrawVisitor(g2));
	jLabel2.setIcon(new ImageIcon(image));
	this.validate();
	} catch (InvalidSmilesException ex) {
	Logger.getLogger(ImageRenderer.class.getName()).log(Level.SEVERE, null, ex);
	}
	}
	/**
	* @param args the command line arguments
	*/
	public static void main(String args[]) {
	java.awt.EventQueue.invokeLater(new Runnable() {
	public void run() {
	new ImageRenderer().setVisible(true);
	}
	});
	}
	// Variables declaration - do not modify
	private javax.swing.JButton jButton1;
	private javax.swing.JLabel jLabel1;
	private javax.swing.JLabel jLabel2;
	private javax.swing.JPanel jPanel1;
	private javax.swing.JTextField jTextField1;
	// End of variables declaration
	}

view raw ImageRenderer.java hosted with ❤ by GitHub

Screen shot of above program in action