olas · November 29, 2010 13:23 · Nov 29, 2010
diff --git a/MoleculeImageCreator.java b/MoleculeImageCreator.java
@@ -0,0 +1,75 @@
+package cdk.imagecreator;
+
+import java.awt.Color;
+import java.awt.Graphics2D;
+import java.awt.Image;
+import java.awt.Rectangle;
+import java.awt.geom.Rectangle2D;
+import java.awt.image.BufferedImage;
+import java.util.ArrayList;
+import java.util.List;
+
+import org.openscience.cdk.Molecule;
+import org.openscience.cdk.interfaces.IAtomContainer;
+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.generators.IGenerator;
+import org.openscience.cdk.renderer.visitor.AWTDrawVisitor;
+
+public class MoleculeImageCreator {
+
+
+	public static Image createImage(IAtomContainer ac, List<Integer> atomsToHighlight, int width, int height){
+
+		if (ac==null)
+			return null;
+
+		// 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);
+
+		//Generate 2D
+		IMolecule mol = new Molecule(ac);
+		StructureDiagramGenerator sdg = new StructureDiagramGenerator();
+		sdg.setMolecule(mol, true);
+		try {
+			sdg.generateCoordinates();
+		} catch (Exception e) { }
+		mol = sdg.getMolecule();
+
+		// generators make the image elements
+		List<IGenerator<IAtomContainer>> generators = new ArrayList<IGenerator<IAtomContainer>>();
+
+		//Add the standard generators
+		generators.add(new BasicSceneGenerator());
+
+		generators.add(new BasicBondGenerator());
+		BasicAtomGenerator agen = new BasicAtomGenerator();
+		generators.add(agen);
+
+		// the renderer needs to have a toolkit-specific font manager 
+		AtomContainerRenderer renderer = new AtomContainerRenderer(generators, new AWTFontManager());
+
+		renderer.setup(mol, 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
+		java.awt.geom.Rectangle2D.Double bounds = new Rectangle2D.Double(0, 0, width, height);
+		renderer.paint(mol, new AWTDrawVisitor(g2), bounds, true);
+		//renderer.paint(mol, new AWTDrawVisitor(g2));
+
+		return image;
+
+	}
+
+}