fingersubstructurefinder.java

化学图形处理软件

/* $RCSfile$
 * $Author: egonw $
 * $Date: 2007-04-21 02:36:13 +0200 (Sat, 21 Apr 2007) $
 * $Revision: 8227 $
 *
 * Copyright (C) 2003-2007  Christoph Steinbeck <[e-mail]>
 *
 * Contact: [e-mail]
 *
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public License
 * as published by the Free Software Foundation; either version 2.1
 * of the License, or (at your option) any later version.
 *
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Lesser General Public License for more details.
 *
 * You should have received a copy of the GNU Lesser General Public License
 * along with this program; if not, write to the Free Software
 * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
 */
package org.openscience.cdk.applications;

import java.io.File;
import java.io.FileReader;
import java.util.BitSet;

import org.openscience.cdk.CDKConstants;
import org.openscience.cdk.DefaultChemObjectBuilder;
import org.openscience.cdk.Molecule;
import org.openscience.cdk.fingerprint.Fingerprinter;
import org.openscience.cdk.fingerprint.FingerprinterTool;
import org.openscience.cdk.interfaces.IMolecule;
import org.openscience.cdk.io.IChemObjectReader;
import org.openscience.cdk.io.MDLV2000Reader;
import org.openscience.cdk.io.iterator.IteratingMDLReader;
import org.openscience.cdk.nonotify.NNMolecule;
import org.openscience.cdk.smiles.SmilesGenerator;
import org.openscience.cdk.templates.MoleculeFactory;
import org.openscience.cdk.tools.LoggingTool;

/**
 * Command line utility that matches the given SMARTS against the given set of 
 * files.
 *
 * @cdk.module  experimental
 *
 * @author      Egon Willighagen
 * @cdk.created 2003-08-14
 * @cdk.require java1.4+
 * @cdk.require ant1.6
 */
public class FingerSubstructureFinder {

	/*
	 *  This is a command line application            *
	 *  Do not convert these System.out/err.println() *
	 *  to logger statements
	 */
	
    public static void main(String[] args) {
//        if (args.length < 2) {
//            System.err.println("syntax: SubstructureFinder <queryfile> <file1.sdf> <file2.sdf> ...");
//            System.exit(0);
//        }
        args = new String[4];
        args[0]="G:\\workspace\\medicine\\WebRoot\\manage\\mol\\data\\386.mol";
        args[1]="G:\\workspace\\medicine\\WebRoot\\manage\\mol\\data\\387.mol";
        args[2]="G:\\workspace\\medicine\\WebRoot\\manage\\mol\\data\\389.mol";
        args[3]="G:\\workspace\\medicine\\WebRoot\\manage\\mol\\data\\388.mol";
        
        // to make sure the CDK LoggingTool is configured
        LoggingTool logger = new LoggingTool();
        LoggingTool.configureLog4j();
        logger.dumpSystemProperties();
        SmilesGenerator smilesGenerator = new SmilesGenerator();
        
        String ifilename = args[0];
        IMolecule substructure = null;
        try {
        	File input = new File(ifilename);
        	if (!input.isDirectory()) {
        		IChemObjectReader reader = new MDLV2000Reader(new FileReader(input));
        		
        		substructure = (IMolecule)reader.read(new NNMolecule());
//        		if (reader.accepts(MoleculeSet.class)) {
//        			
//        			substructure = ((IMoleculeSet)reader.read(new MoleculeSet())).getMolecule(0);
//        			
//        		}
        	}
        } catch (Exception exception) {
        	System.err.println(ifilename + ": error=");
        	exception.printStackTrace();
        }
 
        if (substructure != null) {
        	System.out.println(substructure);
		Molecule molecule;
            // loop over all files
            for (int i=1; i<args.length; i++) {
                ifilename = args[i];
                try {
                    File input = new File(ifilename);
                    if (!input.isDirectory()) {
                        IteratingMDLReader reader = new IteratingMDLReader(new FileReader(input), DefaultChemObjectBuilder.getInstance());
                        while (reader.hasNext()) {
                            molecule = (Molecule)reader.next();
                            //System.out.println("molecule="+molecule);
                            if (molecule != null) {	Molecule frag1 = MoleculeFactory.makePyrrole();
                            	Fingerprinter fingerprinter = new Fingerprinter();
                            	BitSet bsSubstructure = fingerprinter.getFingerprint(substructure);
                        	
                        		BitSet bsMolecule = fingerprinter.getFingerprint(molecule);
                        		
                            	 boolean matches = FingerprinterTool.isSubset(bsMolecule, bsSubstructure);
                               // boolean matches = UniversalIsomorphismTester.isSubgraph(molecule, substructure);
                                if (matches) {
					                    System.out.println("Query matches molecule with title: " + molecule.getProperty(CDKConstants.TITLE));
									    System.out.println("Hit molecule's remark: " + molecule.getProperty(CDKConstants.REMARK));
									    System.out.println("Hit molecule's SMILES is: " + smilesGenerator.createSMILES(molecule));
				    
                                }else{
                                	System.out.println("not match");
                                }
                            }
                        }
                    }
                } catch (Exception exception) {
                    System.err.println(ifilename + ": error=");
                    exception.printStackTrace();
                }
            }
        } else {
            System.err.println("Too few arguments."); 
            System.exit(-1);
        }
    }

}