/rcdkjar/src/org/guha/rcdk/test/View2DTest.java
Java | 93 lines | 72 code | 13 blank | 8 comment | 0 complexity | 601711330db9e590fded4341cd310290 MD5 | raw file
1package org.guha.rcdk.test; 2 3import org.guha.rcdk.util.Misc; 4import org.guha.rcdk.view.ViewMolecule2D; 5import org.guha.rcdk.view.ViewMolecule2DTable; 6import org.guha.rcdk.view.panels.MoleculeCell; 7import org.openscience.cdk.DefaultChemObjectBuilder; 8import org.openscience.cdk.exception.CDKException; 9import org.openscience.cdk.interfaces.IAtomContainer; 10import org.openscience.cdk.smiles.SmilesParser; 11 12import javax.swing.*; 13import java.io.IOException; 14 15/** 16 * Created by IntelliJ IDEA. User: rguha Date: Aug 28, 2006 Time: 2:58:26 PM To change this template use File | Settings 17 * | File Templates. 18 */ 19public class View2DTest { 20 String home = "/Users/rguha/"; 21 22 23 public static void main(String[] args) throws Exception { 24 View2DTest w = new View2DTest(); 25 w.testView2DFromSmiles(); 26 } 27 28 public void testMoleculeCell() throws Exception { 29 SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); 30 IAtomContainer container = sp.parseSmiles("C1CN2CCN(CCCN(CCN(C1)Cc1ccccn1)CC2)C"); 31 MoleculeCell mcell = new MoleculeCell(container, Misc.getDefaultDepictor()); 32 JFrame frame = new JFrame("Molecule Cell"); 33 frame.getContentPane().add(mcell); 34 frame.pack(); 35 frame.setVisible(true); 36 } 37 38 public void testView2DFromSmiles() throws Exception { 39 SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); 40 IAtomContainer container = sp.parseSmiles("C1CN2CCN(CCCN(CCN(C1)Cc1ccccn1)CC2)C"); 41 ViewMolecule2D v2d = new ViewMolecule2D(container); 42 v2d.draw(); 43// fail(); 44 } 45 46 public void testView2D() throws Exception { 47 String[] fname = {home + "src/R/trunk/rcdk/data/dan001.sdf", 48 home + "src/R/trunk/rcdk/data/dan002.sdf", 49 home + "src/R/trunk/rcdk/data/dan003.sdf"}; 50 IAtomContainer[] acs = null; 51 try { 52 acs = Misc.loadMolecules(fname, true, true, true); 53 } catch (CDKException e) { 54 e.printStackTrace(); 55 } 56 57 ViewMolecule2D v2d = new ViewMolecule2D(acs[1]); 58 v2d.draw(); 59// fail(); 60 } 61 62 public void testView2Dv2() throws Exception { 63 String[] fname = {home + "src/R/trunk/rcdk/data/dan001.hin", 64 home + "src/R/trunk/rcdk/data/dan002.hin", 65 home + "src/R/trunk/rcdk/data/dan003.hin"}; 66 IAtomContainer[] acs = null; 67 try { 68 acs = Misc.loadMolecules(fname, true, true, true); 69 } catch (CDKException e) { 70 e.printStackTrace(); 71 } 72 73 ViewMolecule2D v2d = new ViewMolecule2D(acs[1]); 74// fail(); 75 } 76 77 public void testView2DT() throws IOException { 78 String[] fname = {home + "src/R/trunk/rcdk/data/dan001.hin", 79 home + "src/R/trunk/rcdk/data/dan002.hin", 80 home + "src/R/trunk/rcdk/data/dan008.hin"}; 81 IAtomContainer[] acs = null; 82 try { 83 acs = Misc.loadMolecules(fname, true, true, true); 84 } catch (CDKException e) { 85 e.printStackTrace(); 86 } catch (IOException e) { 87 e.printStackTrace(); //To change body of catch statement use File | Settings | File Templates. 88 } 89 90 ViewMolecule2DTable v2dt = new ViewMolecule2DTable(acs, 3, 200, 200, Misc.getDefaultDepictor()); 91// fail(); 92 } 93}