CDK中根据smiles计算Fingerprinter值

CDK中根据smiles计算Fingerprinter值

package com.founder.cdk;

import Java.util.BitSet;

import org.openscience.cdk.DefaultChemObjectBuilder;
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.exception.InvalidSmilesException;
import org.openscience.cdk.fingerprint.ExtendedFingerprinter;
import org.openscience.cdk.smiles.SmilesParser;

public class FingerprinterTest {

 /**
  * @param args
  * @throws CDKException
  * @throws InvalidSmilesException
  */
 public static void main(String[] args) throws InvalidSmilesException, CDKException {
  ExtendedFingerprinter fingerprinter = new ExtendedFingerprinter();
  SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
  BitSet bt = fingerprinter.getFingerprint(sp.parseSmiles("c2ccc1ccccc1c2"));
 }

}