templateextractor.java

化学图形处理软件

/* $Revision: 7885 $ $Author: egonw $ $Date: 2007-02-07 21:19:27 +0100 (Wed, 07 Feb 2007) $
 * 
 * Copyright (C) 2004-2007  Christian Hoppe <[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.
 * All we ask is that proper credit is given for our work, which includes
 * - but is not limited to - adding the above copyright notice to the beginning
 * of your source code files, and to any copyright notice that you may distribute
 * with programs based on this work.
 *
 * 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., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.
 */
package org.openscience.cdk.modeling.builder3d;

import java.io.BufferedReader;
import java.io.BufferedWriter;
import java.io.FileOutputStream;
import java.io.FileReader;
import java.io.FileWriter;
import java.util.ArrayList;
import java.util.BitSet;
import java.util.HashMap;
import java.util.Iterator;
import java.util.List;
import java.util.Map;

import org.openscience.cdk.CDKConstants;
import org.openscience.cdk.fingerprint.Fingerprinter;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.interfaces.IBond;
import org.openscience.cdk.interfaces.IChemObjectBuilder;
import org.openscience.cdk.interfaces.IMolecule;
import org.openscience.cdk.interfaces.IMoleculeSet;
import org.openscience.cdk.interfaces.IRingSet;
import org.openscience.cdk.io.MDLWriter;
import org.openscience.cdk.io.iterator.IteratingMDLReader;
import org.openscience.cdk.isomorphism.matchers.QueryAtomContainerCreator;
import org.openscience.cdk.nonotify.NoNotificationChemObjectBuilder;
import org.openscience.cdk.ringsearch.AllRingsFinder;
import org.openscience.cdk.ringsearch.RingPartitioner;
import org.openscience.cdk.ringsearch.SSSRFinder;
import org.openscience.cdk.smiles.SmilesGenerator;
import org.openscience.cdk.tools.manipulator.RingSetManipulator;

/**
 * Helper class that help setup a template library of CDK's Builder3D.
 * 
 * @author     Christian Hoppe.
 * @cdk.module builder3dtools
 */
public class TemplateExtractor {

	static final String usage = "Usage: TemplateExtractor SDFinfile outfile anyAtom=true/false anyBondAnyAtom=true/false";
	
	private final static IChemObjectBuilder builder = NoNotificationChemObjectBuilder.getInstance();

	public TemplateExtractor() {
	}

	public void cleanDataSet(String dataFile) {
		IteratingMDLReader imdl = null;
		IMoleculeSet som = builder.newMoleculeSet();
		try {
			System.out.println("Start clean dataset...");
			BufferedReader fin = new BufferedReader(new FileReader(dataFile));
			imdl = new IteratingMDLReader(fin, NoNotificationChemObjectBuilder
					.getInstance());
			System.out.print("Read File in..");
		} catch (Exception exc) {
			System.out.println("Could not read Molecules from file " + dataFile
					+ " due to: " + exc.getMessage());
		}
		System.out.println("READY");
		int c = 0;
		while (imdl.hasNext()) {
			c++;
			if (c % 1000 == 0) {
				System.out.println("...");
			}
			IMolecule m = builder.newMolecule();
			m = (IMolecule) imdl.next();
			if (m.getAtomCount() > 2) {
				if (m.getAtom(0).getPoint3d() != null) {
					som.addMolecule(m);
				}
			}
		}
		try {
			imdl.close();
		} catch (Exception exc1) {
			System.out.println("Could not close Reader due to: "
					+ exc1.getMessage());
		}
		System.out.println(som.getMoleculeCount() + " Templates are read in");
		writeChemModel(som, dataFile, "_CLEAN");
	}

	public void ReadNCISdfFileAsTemplate(String dataFile) {
		IteratingMDLReader imdl = null;
		IMoleculeSet som = builder.newMoleculeSet();
		try {
			System.out.println("Start...");
			BufferedReader fin = new BufferedReader(new FileReader(dataFile));
			imdl = new IteratingMDLReader(fin, NoNotificationChemObjectBuilder
					.getInstance());
			System.out.print("Read File in..");
		} catch (Exception exc) {
			System.out.println("Could not read Molecules from file " + dataFile
					+ " due to: " + exc.getMessage());
		}
		System.out.println("READY");
		while (imdl.hasNext()) {
			som.addMolecule((IMolecule) imdl.next());
		}
		try {
			imdl.close();
		} catch (Exception exc1) {
			System.out.println("Could not close Reader due to: "
					+ exc1.getMessage());
		}
		System.out.println(som.getMoleculeCount() + " Templates are read in");
	}

	public void PartitionRingsFromComplexRing(String dataFile) {
		IteratingMDLReader imdl = null;
		IMoleculeSet som = builder.newMoleculeSet();
		IMolecule m = null;
		try {
			System.out.println("Start...");
			BufferedReader fin = new BufferedReader(new FileReader(dataFile));
			imdl = new IteratingMDLReader(fin, builder);
			System.out.print("Read File in..");
		} catch (Exception exc) {
			System.out.println("Could not read Molecules from file " + dataFile
					+ " due to: " + exc.getMessage());
		}
		System.out.println("READY");
		while (imdl.hasNext()) {
			m = (IMolecule) imdl.next();
			System.out.println("Atoms:" + m.getAtomCount());
			IRingSet ringSetM = new SSSRFinder(m).findSSSR();
			// som.addMolecule(m);
			for (int i = 0; i < ringSetM.getAtomContainerCount(); i++) {
				som.addMolecule(builder.newMolecule(ringSetM.getAtomContainer(i)));
			}
		}
		try {
			imdl.close();
		} catch (Exception exc1) {
			System.out.println("Could not close Reader due to: "
					+ exc1.getMessage());
		}
		System.out.println(som.getMoleculeCount() + " Templates are read in");
		writeChemModel(som, dataFile, "_VERSUCH");
	}

	public void extractUniqueRingSystemsFromFile(String dataFile) {
		System.out.println("****** EXTRACT UNIQUE RING SYSTEMS ******");
		System.out.println("From file:" + dataFile);
		IMolecule m = null;
		// RingPartitioner ringPartitioner=new RingPartitioner();
		List ringSystems = null;
		IteratingMDLReader imdl = null;

		HashMap HashRingSystems = new HashMap();
		SmilesGenerator smilesGenerator = new SmilesGenerator();

		int counterRings = 0;
		int counterMolecules = 0;
		int counterUniqueRings = 0;
		IRingSet ringSet = null;
		String key = "";
		IAtomContainer ac = null;

		String molfile = dataFile + "_UniqueRings";

		// FileOutputStream fout=null;
		MDLWriter mdlw = null;
		try {
			FileOutputStream fout = new FileOutputStream(molfile);
			mdlw = new MDLWriter(fout);
		} catch (Exception ex2) {
			System.out.println("IOError:cannot write file due to:"
					+ ex2.toString());
		}

		try {
			System.out.println("Start...");
			BufferedReader fin = new BufferedReader(new FileReader(dataFile));
			imdl = new IteratingMDLReader(fin, builder);
			System.out.println("Read File in..");
		} catch (Exception exc) {
			System.out.println("Could not read Molecules from file " + dataFile
					+ " due to: " + exc.getMessage());
		}
		while (imdl.hasNext()) {
			m = (IMolecule) imdl.next();
			counterMolecules = counterMolecules + 1;
			/*
			 * try{ HueckelAromaticityDetector.detectAromaticity(m);
			 * }catch(Exception ex1){ System.out.println("Could not find
			 * aromaticity due to:"+ex1); }
			 */
			IRingSet ringSetM = new SSSRFinder(m).findSSSR();

			if (counterMolecules % 1000 == 0) {
				System.out.println("Molecules:" + counterMolecules);
			}

			if (ringSetM.getAtomContainerCount() > 0) {
				ringSystems = RingPartitioner.partitionRings(ringSetM);

				for (int i = 0; i < ringSystems.size(); i++) {
					ringSet = (IRingSet) ringSystems.get(i);
					ac = builder.newAtomContainer();
					Iterator containers = RingSetManipulator.getAllAtomContainers(ringSet).iterator();
					while (containers.hasNext()) {
						ac.add((IAtomContainer)containers.next());
					}
					counterRings = counterRings + 1;
					// Only connection is important
					for (int j = 0; j < ac.getAtomCount(); j++) {
						(ac.getAtom(j)).setSymbol("C");
					}

					key = smilesGenerator.createSMILES(builder.newMolecule(ac));
					// System.out.println("OrgKey:"+key+" For
					// Molecule:"+counter);
					if (HashRingSystems.containsKey(key)) {
						// System.out.println("HAS KEY:ADD");
						// Vector tmp=(Vector)HashRingSystems.get(key);
						// tmp.add((AtomContainer)ringSet.getRingSetInAtomContainer());
						// HashRingSystems.put(key,tmp);
						// int
						// tmp=((Integer)HashRingSystems.get(key)).intValue();
						// tmp=tmp+1;
						// HashRingSystems.put(key,new Integer(tmp));
					} else {
						counterUniqueRings = counterUniqueRings + 1;
						// Vector rings2=new Vector();
						// rings2.add((AtomContainer)RingSetManipulator.getAllInOneContainer(ringSet));
						HashRingSystems.put(key, new String("1"));
						try {
							// mdlw.write(new Molecule
							// ((AtomContainer)RingSetManipulator.getAllInOneContainer(ringSet)));
							mdlw.write(builder.newMolecule(ac));
						} catch (Exception emdl) {
						}

					}
				}

			}
		}
		try {
			imdl.close();
			mdlw.close();
		} catch (Exception exc1) {
			System.out.println("Could not close iterator mdl reader due to: "
					+ exc1.getMessage());
		}
		// System.out.println("READY Molecules:"+counterMolecules);
		System.out.println("READY Molecules:" + counterMolecules
				+ " RingSystems:" + counterRings + " UniqueRingsSystem:"
				+ counterUniqueRings);
		System.out.println("HashtableKeys:" + HashRingSystems.size());

		/*
		 * int c=0; Set keyset = HashRingSystems.keySet(); Iterator
		 * it=keyset.iterator(); IMoleculeSet som=new MoleculeSet();
		 * SmilesParser smileParser=new SmilesParser(); String ringSmile="";
		 * while (it.hasNext()) { key=(String)it.next();
		 * ringSmile=(String)HashRingSystems.get(key);
		 * System.out.println("HashtableSmile:"+ringSmile+" key:"+key); try{