testmain.java

来自「化学图形处理软件」· Java 代码 · 共 30 行

package org.openscience.cdk.applications;

import java.io.InputStream;

import org.openscience.cdk.interfaces.IMolecule;
import org.openscience.cdk.io.IChemObjectReader;
import org.openscience.cdk.io.MDLV2000Reader;
import org.openscience.cdk.nonotify.NNMolecule;

public class TestMain {

	/**
	 * @param args
	 */
	public static void main(String[] args) {
		// TODO Auto-generated method stub
//		String filename = "data/mdl/murckoTest6.mol";
//    	//logger.debug("\nMurckoTesting: " + filename);
//    	InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
//    	IChemObjectReader reader = new MDLV2000Reader(ins);
//    	IMolecule mol = (IMolecule)reader.read(new NNMolecule());
//    	gf.generateMurckoFragments(mol,true,true,4);
//    	//logger.debug("Murcko Fragments generated");
//    	String[] smiles=gf.getMurckoFrameworksAsSmileArray();
//    	assertEquals(1,smiles.length);
//    	assertEquals("NC(CC1=CC=CC=C1)C(=O)C2=CC=CC=C2", smiles[0]);
	}

}