/* $Revision$ $Author$ $Date$
*
* 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.IAtomContainer;
import org.openscience.cdk.qsar.result.IDescriptorResult;
/**
* Classes that implement this interface are QSAR descriptor calculators
* for <code>IMolecule</code> objects.
*
* @cdk.module qsar
* @cdk.githash
*/
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
*/
public DescriptorValue calculate(IAtomContainer container);
/**
* Returns the specific type of the DescriptorResult object.
* 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.
*
* <p>Additionally, the length indicated by the result type must match the actual
* length of a descriptor calculated with the current parameters. Typically, the
* length of array result types vary with the values of the parameters. See
* {@link IDescriptor} for more details.
*
* @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();
}