ivertexedgekernel.java

a molecular graph kernel based on iterative graph similarity and optimal assignments

/**
 * ISOAK - Iterative similarity optimal assignment kernel.
 * 
 * Written by Matthias Rupp 2006-2007.
 * Copyright (c) 2006-2007, Matthias Rupp, Ewgenij Proschak, Gisbert Schneider.
 * 
 * All rights reserved.
 * 
 * Redistribution and use in source and binary forms, with or without modification,
 * are permitted provided that the following conditions are met:
 * 
 *  * The above copyright notice, this permission notice and the following disclaimers
 *    shall be included in all copies or substantial portions of this software.
 *  * The names of the authors may not be used to endorse or promote products
 *    derived from this software without specific prior written permission.
 *
 * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
 * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
 * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
 * AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
 * LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
 * OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN
 * THE SOFTWARE.
 * 
 * Please cite
 * 
 * Matthias Rupp, Ewgenij Proschak, Gisbert Schneider:
 * A Kernel Approach to Molecular Similarity Based on Iterative Graph Similarity,
 * Journal of Chemical Information and Molecular Modeling, 47(6): 2280-2286, 2007, 
 * DOI http://dx.doi.org/10.1021/ci700274r.
 *
 * if you use this software.
 */

package info.mrupp.isoak1;

import info.mrupp.isoak1.MolecularGraph;

/**
 * Interface for vertex and edge subkernels.
 * 
 * A vertex or edge subkernel can be evaluated on the i-th node/vertex of graph A
 * and the j-th vertex/edge of graph B. It also has a name (for printing purposes).
 */

public interface IVertexEdgeKernel {
    /**
     * Evaluates the vertex/edge subkernel on two vertices/edges.
     * 
     * @param molA  one of the two molecules involved.
     * @param i     the index of the vertex or edge in molA.
     * @param molB  the other molecule involved.
     * @param j     the index of the vertex or edge in molB.
     * @return      the evaluation result
     */
	public float eval(MolecularGraph molA, int i, MolecularGraph molB, int j);
    
    /** Returns the name of the vertex/edge kernel. */
    public String name();
}