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January 14, 2011 09:14
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| import java.awt.Cursor; | |
| import java.awt.Dimension; | |
| import java.awt.Toolkit; | |
| import java.util.Iterator; | |
| import java.util.Map; | |
| import java.util.logging.Level; | |
| import java.util.logging.Logger; | |
| import javax.swing.table.DefaultTableModel; | |
| import org.openscience.cdk.DefaultChemObjectBuilder; | |
| import org.openscience.cdk.Molecule; | |
| import org.openscience.cdk.exception.CDKException; | |
| import org.openscience.cdk.qsar.DescriptorEngine; | |
| import org.openscience.cdk.qsar.DescriptorSpecification; | |
| import org.openscience.cdk.qsar.DescriptorValue; | |
| import org.openscience.cdk.qsar.descriptors.molecular.BCUTDescriptor; | |
| import org.openscience.cdk.smiles.SmilesParser; | |
| /** | |
| * | |
| * @author Hari | |
| *acknowledgement:cdk team,Ramachandran.T.C. | |
| */ | |
| public class Descriptor extends javax.swing.JFrame { | |
| /** Creates new form Descriptor */ | |
| public Descriptor(String smile) { | |
| initComponents(); | |
| Dimension screenSize = Toolkit.getDefaultToolkit().getScreenSize(); | |
| Dimension dim = new Dimension(screenSize.width-8, screenSize.height-40); | |
| this.setMinimumSize(dim); | |
| this.validate(); | |
| tmodel = (DefaultTableModel) jTable1.getModel(); | |
| // jTextField1.setText(smile); | |
| } | |
| /** This method is called from within the constructor to | |
| * initialize the form. | |
| * | |
| */ | |
| @SuppressWarnings("unchecked") | |
| // <editor-fold defaultstate="collapsed" desc="Generated Code"> | |
| private void initComponents() { | |
| jScrollPane1 = new javax.swing.JScrollPane(); | |
| jTable1 = new javax.swing.JTable(); | |
| jLabel1 = new javax.swing.JLabel(); | |
| jTextField1 = new javax.swing.JTextField(); | |
| jButton1 = new javax.swing.JButton(); | |
| setDefaultCloseOperation(javax.swing.WindowConstants.EXIT_ON_CLOSE); | |
| setTitle("Descriptor"); | |
| jTable1.setModel(new javax.swing.table.DefaultTableModel( | |
| new Object [][] { | |
| }, | |
| new String [] { | |
| "Descriptor Specification", "Descriptor Value" | |
| } | |
| ) { | |
| boolean[] canEdit = new boolean [] { | |
| false, false | |
| }; | |
| public boolean isCellEditable(int rowIndex, int columnIndex) { | |
| return canEdit [columnIndex]; | |
| } | |
| }); | |
| jTable1.getTableHeader().setReorderingAllowed(false); | |
| jScrollPane1.setViewportView(jTable1); | |
| jTable1.getColumnModel().getColumn(0).setMinWidth(200); | |
| jTable1.getColumnModel().getColumn(0).setMaxWidth(200); | |
| jLabel1.setText("Smile"); | |
| jTextField1.setText("NC(CO)C(=O)O"); | |
| jButton1.setText("Generate"); | |
| jButton1.addActionListener(new java.awt.event.ActionListener() { | |
| public void actionPerformed(java.awt.event.ActionEvent evt) { | |
| jButton1ActionPerformed(evt); | |
| } | |
| }); | |
| 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(jLabel1) | |
| .addGap(18, 18, 18) | |
| .addComponent(jTextField1, javax.swing.GroupLayout.PREFERRED_SIZE, 163, javax.swing.GroupLayout.PREFERRED_SIZE) | |
| .addGap(28, 28, 28) | |
| .addComponent(jButton1) | |
| .addContainerGap(93, Short.MAX_VALUE)) | |
| .addComponent(jScrollPane1, javax.swing.GroupLayout.DEFAULT_SIZE, 413, Short.MAX_VALUE) | |
| ); | |
| layout.setVerticalGroup( | |
| layout.createParallelGroup(javax.swing.GroupLayout.Alignment.LEADING) | |
| .addGroup(layout.createSequentialGroup() | |
| .addContainerGap() | |
| .addGroup(layout.createParallelGroup(javax.swing.GroupLayout.Alignment.BASELINE) | |
| .addComponent(jLabel1) | |
| .addComponent(jTextField1, javax.swing.GroupLayout.PREFERRED_SIZE, javax.swing.GroupLayout.DEFAULT_SIZE, javax.swing.GroupLayout.PREFERRED_SIZE) | |
| .addComponent(jButton1)) | |
| .addGap(1, 1, 1) | |
| .addComponent(jScrollPane1, javax.swing.GroupLayout.DEFAULT_SIZE, 268, Short.MAX_VALUE)) | |
| ); | |
| pack(); | |
| }// </editor-fold> | |
| private void jButton1ActionPerformed(java.awt.event.ActionEvent evt) { | |
| try { | |
| // TODO add your handling code here: | |
| setCursor(new Cursor(Cursor.WAIT_CURSOR)); | |
| BCUTDescriptor descriptor = new BCUTDescriptor(); | |
| // Molecule molecule = (Molecule) new SmilesParser(DefaultChemObjectBuilder.getInstance()).parseSmiles("NC(CO)C(=O)O"); | |
| Molecule molecule = (Molecule) new SmilesParser(DefaultChemObjectBuilder.getInstance()).parseSmiles(jTextField1.getText()); | |
| // Second program | |
| DescriptorEngine engine = new DescriptorEngine(DescriptorEngine.MOLECULAR,new String[]{"lib/cdk-1.3.7.jar"}); | |
| engine.process(molecule); | |
| /** | |
| * The function getProperties returns a Map value. Map represents a Key Value set. | |
| * It is retrieved using an iterator. Since the key is of DescriptorSpecification class and the | |
| * value is of type DescriptorValue we have to typecast the key and value with the same while retrieving. | |
| * since they have not override the same to String. | |
| */ | |
| Map i = molecule.getProperties(); | |
| Iterator iterator = i.keySet().iterator(); | |
| Object[] o = i.keySet().toArray(); | |
| System.out.print("" + o.length + "\n\n"); | |
| /** | |
| * The following prints the key and Value set. | |
| */ | |
| while (iterator.hasNext()) { | |
| Object l = iterator.next(); | |
| String key = ((DescriptorSpecification) l).getSpecificationReference().toString(); | |
| tmodel.addRow(new Object[]{key.substring(key.lastIndexOf("#") + 1), ((DescriptorValue) i.get((DescriptorSpecification)l)).getValue().toString()}); | |
| } | |
| setCursor(new Cursor(Cursor.DEFAULT_CURSOR)); | |
| } catch (CDKException ex) { | |
| Logger.getLogger(Descriptor.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 Descriptor(null).setVisible(true); | |
| } | |
| }); | |
| } | |
| // Variables declaration - do not modify | |
| private javax.swing.JButton jButton1; | |
| private javax.swing.JLabel jLabel1; | |
| private javax.swing.JScrollPane jScrollPane1; | |
| private javax.swing.JTable jTable1; | |
| private javax.swing.JTextField jTextField1; | |
| // End of variables declaration | |
| DefaultTableModel tmodel; | |
| } |
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