From: <eg...@us...> - 2006-08-30 09:48:16
|
Revision: 6821 Author: egonw Date: 2006-08-30 02:48:07 -0700 (Wed, 30 Aug 2006) ViewCVS: http://svn.sourceforge.net/cdk/?rev=6821&view=rev Log Message: ----------- Set up an interface for atom-pair descriptors. Added Paths: ----------- trunk/cdk/src/org/openscience/cdk/qsar/IAtomPairDescriptor.java trunk/cdk/src/org/openscience/cdk/qsar/descriptors/atompair/ Added: trunk/cdk/src/org/openscience/cdk/qsar/IAtomPairDescriptor.java =================================================================== --- trunk/cdk/src/org/openscience/cdk/qsar/IAtomPairDescriptor.java (rev 0) +++ trunk/cdk/src/org/openscience/cdk/qsar/IAtomPairDescriptor.java 2006-08-30 09:48:07 UTC (rev 6821) @@ -0,0 +1,50 @@ +/* $Revision: 5855 $ $Author: egonw $ $Date: 2006-03-29 10:27:08 +0200 (Wed, 29 Mar 2006) $ + * + * Copyright (C) 2006 Egon Willighagen <eg...@us...> + * + * Contact: cdk...@li... + * + * 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.IAtom; +import org.openscience.cdk.interfaces.IAtomContainer; + +/** + * Classes that implement this interface are QSAR descriptor calculators. + * + * @cdk.module qsar + */ +public interface IAtomPairDescriptor extends IDescriptor { + + /** + * Calculates the descriptor value for the given IAtom. + * + * @param atom The first {@link IAtom} of the pair for which this + * descriptor should be calculated + * @param atom2 The second {@link IAtom} of the pair 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 + * @throws CDKException if an error occurs during calculation. See + * documentation for individual descriptors + */ + public DescriptorValue calculate(IAtom atom, IAtom atom2, IAtomContainer container) throws CDKException; + +} + This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |