imoleculardescriptor.java

化学图形处理软件

/* $RCSfile$
 * $Author: egonw $
 * $Date: 2006-03-29 10:27:08 +0200 (Wed, 29 Mar 2006) $
 * $Revision: 5855 $
 * 
 * Copyright (C) 2002-2007  The Chemistry Development Kit (CDK) project
 * 
 * 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.qsar;

import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.qsar.result.IDescriptorResult;

/**
 * Classes that implement this interface are QSAR descriptor calculators.
 *
 * @cdk.module qsar
 */
public interface IMolecularDescriptor extends IDescriptor {

    /**
     * Calculates the descriptor value for the given IAtomContainer.
     *
     * @param container An {@link IAtomContainer} for which this descriptor
     *                  should be calculated
     * @return An object of {@link DescriptorValue} that contain the
     *         calculated value as well as specification details
     * @throws CDKException if an error occurs during calculation. See
     *                      documentation for individual descriptors
     */
    public DescriptorValue calculate(IAtomContainer container) throws CDKException;

    /**
     * Returns the specific type of the DescriptorResult object.
     * <p/>
     * The return value from this method really indicates what type of result will
     * be obtained from the {@link DescriptorValue} object. Note that the same result
     * can be achieved by interrogating the {@link DescriptorValue} object; this method
     * allows you to do the same thing, without actually calculating the descriptor.
     *
     * @return an object that implements the {@link IDescriptorResult} interface indicating
     *         the actual type of values returned by the descriptor in the {@link DescriptorValue} object
     */
    public IDescriptorResult getDescriptorResultType();

}