import java.io.File;
import java.io.FileNotFoundException;
import java.io.FileReader;
import java.io.FileWriter;
import java.io.IOException;
import java.util.Hashtable;

import org.openscience.cdk.DefaultChemObjectBuilder;
import org.openscience.cdk.interfaces.IMolecule;
import org.openscience.cdk.io.MDLWriter;
import org.openscience.cdk.io.iterator.IteratingMDLReader;

class TestIteratingMDLReader{
	
	public static void main(String args[]){
		
		if(args.length !=2){
			System.out.println("TestIteratingMDLReader input.sdf output.sdf");
			System.exit(1);
		}
		
		FileReader fr = null;
		IteratingMDLReader imr = null;
		
		FileWriter fw = null;
		MDLWriter  mw = null;
		
		try {
			fr = new FileReader(new File(args[0]));
			imr = new IteratingMDLReader(fr,DefaultChemObjectBuilder.getInstance());
			
			fw = new FileWriter(new File(args[1]));
			mw = new MDLWriter(fw);
			
			while (imr.hasNext()){
				IMolecule mol = (IMolecule)imr.next();
				
				Hashtable ht = mol.getProperties();
				String data = (String)mol.getProperty("descriptors_mw");
				System.out.println(data);
				System.out.println(ht);
				
				ht.put("TEST DATA","9999.9"); 
				mw.setSdFields(ht); 
				mw.write(mol); 
				
			}
		} catch (FileNotFoundException e) {
			e.printStackTrace();
		} catch (IOException e) {
			e.printStackTrace();
		} catch (Exception e) {
			e.printStackTrace();
		}
	}
	
}