Logo Search packages:      
Sourcecode: cdk version File versions  Download package

RingMembershipAtom.java

/* $Revision: $ $Author: $ $Date: $ 
 *
 * Copyright (C) 2004-2007  The Chemistry Development Kit (CDK) project
 *
 * This library 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 library 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 library; if not, write to the Free Software
 * Foundation, 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
 * (or see http://www.gnu.org/copyleft/lesser.html)
 */
package org.openscience.cdk.isomorphism.matchers.smarts;

import org.openscience.cdk.CDKConstants;
import org.openscience.cdk.interfaces.IAtom;
import org.openscience.cdk.interfaces.IRingSet;

/**
 * This query atom matches any atom with a certain number of SSSR. 
 *
 * @author Dazhi Jiao
 * @cdk.created 2007-04-24
 * @cdk.module smarts
 * @cdk.keyword SMARTS AST
 */
00034 public class RingMembershipAtom extends SMARTSAtom {
00035       private static final long serialVersionUID = -7963168231557641862L;
      /**
       * Number of SSSR
       */
00039       private int numSSSR;

      public RingMembershipAtom(int num) {
            this.numSSSR = num;
      }

00045       public boolean matches(IAtom atom) {
            if (atom.getFlag(CDKConstants.ISINRING)) {
                  IRingSet ringSet = (IRingSet)atom.getProperty(CDKConstants.SMALLEST_RINGS);
                  return ringSet.getAtomContainerCount() == numSSSR;
            }
            return false;
      }
}

Generated by  Doxygen 1.6.0   Back to index