import org.openscience.cdk.*;
import org.openscience.cdk.qsar.*;
import org.openscience.cdk.io.iterator.
 IteratingMDLReader;
import org.openscience.cdk.exception.
 CDKException;
import org.openscience.cdk.qsar.result.*;

import java.io.*;

class calculateBCUT {
 public static void main(String[] args) 
  throws CDKException {
  FileReader sdfile=null;
  try {
   sdfile=new FileReader(new File(args[0]));
  }
  catch (FileNotFoundException e) {
   System.err.println("File not found: " + 
    args[0]);
   System.exit(1);
  }
  catch (ArrayIndexOutOfBoundsException e) {
   System.err.println("You need to give" + 
    "the name of an .sd file");
   System.exit(1);
  }

  Descriptor bcut=new BCUTDescriptor();
  bcut.setParameters(new Object[] {1,1});
  IteratingMDLReader myiter=new 
   IteratingMDLReader(sdfile);
  Molecule mol=null;
  
  while (myiter.hasNext()) {
   mol=(Molecule)myiter.next();
   DoubleArrayResult BCUTvalue= 
    (DoubleArrayResult) bcut.calculate(mol)
    .getValue();
   System.out.print(BCUTvalue.get(0));
   for (int i=1; i<6; i++) {
    System.out.print("\t"+BCUTvalue.get(i));
   }
   System.out.print("\n");    
  }
 }
}