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"));
}
}
posted on 2009-10-26 22:24
周銳 閱讀(740)
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