When I tried to use SmilesGenerator, I get the following error. Any idea?
Although I could find that class in the jar file. Weird?
symbol : constructor SmilesGenerator()
location: class org.openscience.cdk.smiles.SmilesGenerator
SmilesGenerator generator = new SmilesGenerator();
Thanks.
Hongmei
-----Original Message-----
From: Nina Jeliazkova [mailto:[EMAIL PROTECTED]
Sent: Wednesday, April 12, 2006 3:21 AM
To: Sun, Hongmei*; '[EMAIL PROTECTED]'; [EMAIL PROTECTED]
Cc: [email protected]
Subject: Re: [Cdk-user] jchempainteidtorpanel
Hello,
You'll need to assign 2D coordinates to the molecule (through
StructureDiagramGenerator). JChemPaint can't display molecule without 2D
coordinates.
(well, perhaps such advice should go into JChemPaint help/tutorial,
I went the same way some months ago ...)
Regards,
Nina
"Sun, Hongmei*" <[EMAIL PROTECTED]> wrote:
>
>
> Hello,
>
>
>
> I used JChemPaintEidtorPanel like following and got error messages. Could
> you help me figure out what might be wrong?
>
>
>
>
>
>
>
> import javax.swing.*;
>
> import org.openscience.cdk.applications.jchempaint.*;
>
> import java.awt.Dimension;
>
> import java.awt.event.*;
>
> import java.awt.BorderLayout;
>
> import org.openscience.cdk.smiles.SmilesParser;
>
> import org.openscience.cdk.Molecule;
>
> import org.openscience.cdk.ChemModel;
>
> import org.openscience.cdk.SetOfAtomContainers;
>
> import org.openscience.cdk.SetOfMolecules;
>
> import org.openscience.cdk.exception.*;
>
> public class MolSketch
>
> {
>
> public static void main(String[] ags)
>
> {
>
> MolSketch ms = new MolSketch();
>
> }
>
> public MolSketch()
>
> {
>
> SmilesParser parser = new SmilesParser() ;
>
> try{
>
> Molecule mol= parser.parseSmiles("c1ccccc1");
>
>
>
> SetOfMolecules set = new SetOfMolecules();
>
> set.addMolecule(mol);
>
>
>
> ChemModel chem = new ChemModel();
>
> chem.setSetOfMolecules(set);
>
>
>
> model = new JChemPaintModel(chem) ;
>
>
>
> }
>
> catch(InvalidSmilesException ise)
>
> {
>
> System.out.println("smiles");
>
> }
>
> JFrame frame = JChemPaintEditorPanel.getNewFrame(model);
>
> frame.pack();
>
> frame.setVisible(true);
>
>
>
> }
>
> }
>
>
>
>
>
> The running result is it brings up greyout frame and bunch of errors
> messages in the console window. (You will see it after you run this
> program);
>
>
>
> Your help is highly appreciated.
>
>
>
> Thanks.
>
>
>
> Hongmei
>
>
>
>
>
>
>
>
>
>
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