import java.util.Iterator;
import java.util.Map;
import org.openscience.cdk.*;
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.qsar.descriptors.molecular.*;
import org.openscience.cdk.smiles.*;
import org.openscience.cdk.qsar.*;
import org.openscience.cdk.qsar.result.IDescriptorResult;

/**
 *
 * @author Hari
 * @since 19-12-2010
 * @version 1.0
 */
public class descr {

    /**
     * @param args the command line arguments
     */
    public static void main(String[] args) throws CDKException {
        // TODO code application logic here
        BCUTDescriptor descriptor = new BCUTDescriptor();
        Molecule molecule = (Molecule) new SmilesParser(DefaultChemObjectBuilder.getInstance()).parseSmiles("NC(CO)C(=O)O");

        // The first program in wiki link for Descriptor Calculator
        DescriptorValue value = descriptor.calculate(molecule);
        IDescriptorResult theNumbers = value.getValue();
        System.out.print(theNumbers.toString()+"\n\n");

        // Second program
        DescriptorEngine engine = new DescriptorEngine(DescriptorEngine.MOLECULAR);
        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();

        /**
         * The following prints the key and Value set.
         */
        while(iterator. hasNext()){
            String key = ((DescriptorSpecification)iterator.next()).getSpecificationReference().toString();
            System.out.print(key.substring(key.lastIndexOf("#")+1)+" : ");
            System.out.print(((DescriptorValue)i.get((DescriptorSpecification)iterator.next())).getValue().toString()+"\n\n");
        }

    }

}