Package org.openscience.cdk.io

Examples of org.openscience.cdk.io.MDLRXNWriter


        if (!fileName.endsWith(".rxn")) {
            fileName += ".rxn";
            outFile = new File(fileName);
        }
        outFile=new File(fileName);
        cow = new MDLRXNWriter(new FileWriter(outFile));
        cow.write(model.getReactionSet());
        cow.close();
        if(jcpPanel instanceof JChemPaintPanel)
            ((JChemPaintPanel)jcpPanel).setTitle(jcpPanel.getChemModel().getID());
        return outFile;
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