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* $Date: 2006-03-29 10:27:08 +0200 (Wed, 29 Mar 2006) $
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* Copyright (C) 2002-2007 The Chemistry Development Kit (CDK) project
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* Contact: cdk-devel@lists.sourceforge.net
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* This program is free software; you can redistribute it and/or
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* modify it under the terms of the GNU Lesser General Public License
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* as published by the Free Software Foundation; either version 2.1
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* of the License, or (at your option) any later version.
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* This program is distributed in the hope that it will be useful,
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* but WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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* GNU Lesser General Public License for more details.
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* You should have received a copy of the GNU Lesser General Public License
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* along with this program; if not, write to the Free Software
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* Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
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package org.openscience.cdk.qsar;
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import org.openscience.cdk.exception.CDKException;
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import org.openscience.cdk.interfaces.IAtomContainer;
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import org.openscience.cdk.interfaces.IBond;
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* Classes that implement this interface are QSAR descriptor calculators.
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public interface IBondDescriptor extends IDescriptor {
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* Calculates the descriptor value for the given IBond.
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* @param bond A {@link IBond} for which this descriptor
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* should be calculated
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* @return An object of {@link DescriptorValue} that contain the
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* calculated value as well as specification details
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* @throws CDKException if an error occurs during calculation. See
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* documentation for individual descriptors
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public DescriptorValue calculate(IBond bond, IAtomContainer container) throws CDKException;