/* $Revision$ $Author$ $Date$
*
* Copyright (C) 2006-2007 Egon Willighagen <egonw@users.sf.net>
*
* Contact: cdk-devel@lists.sourceforge.net
*
* 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.interfaces.IAtom;
import org.openscience.cdk.interfaces.IAtomContainer;
/**
* Classes that implement this interface are QSAR descriptor calculators.
*
* @cdk.module qsar
* @cdk.githash
*/
public interface IAtomicDescriptor extends IDescriptor {
/**
* Calculates the descriptor value for the given IAtom.
*
* @param atom An {@link IAtom} for which this descriptor should be
* calculated
* @param container TODO
* @return An object of {@link DescriptorValue} that contain the
* calculated value as well as specification details
*/
public DescriptorValue calculate(IAtom atom, IAtomContainer container);
}