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/rcdkjar/src/org/guha/rcdk/test/View2DTest.java

http://github.com/rajarshi/cdkr
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}