PBF.h

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//
//  Copyright (c) 2012, Institue of Cancer Research.
//  All rights reserved.
//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
//
//     * Redistributions of source code must retain the above copyright
//       notice, this list of conditions and the following disclaimer.
//     * Redistributions in binary form must reproduce the above
//       copyright notice, this list of conditions and the following
//       disclaimer in the documentation and/or other materials provided
//       with the distribution.
//     * Neither the name of Institue of Cancer Research.
//       nor the names of its contributors may be used to endorse or promote
//       products derived from this software without specific prior written
//       permission.
//
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// For more information on the Plane of Best Fit please see
// http://pubs.acs.org/doi/abs/10.1021/ci300293f
//
//  If this code has been useful to you, please include the reference
//  in any work which has made use of it:
 
//  Plane of Best Fit: A Novel Method to Characterize the Three-Dimensionality
//  of Molecules, Nicholas C. Firth, Nathan Brown, and Julian Blagg, Journal of
//  Chemical Information and Modeling 2012 52 (10), 2516-2525
 
//
//
// Created by Nicholas Firth, November 2011
// Modifications by Greg Landrum for inclusion in the RDKit core, September 2016
 
#include <RDGeneral/export.h>
#ifndef PBFRDKIT_H_SEPT2016
#define PBFRDKIT_H_SEPT2016
 
#ifdef RDK_BUILD_DESCRIPTORS3D
namespace RDKit {
class ROMol;
namespace Descriptors {
const std::string PBFVersion = "1.0.0";
RDKIT_DESCRIPTORS_EXPORT double PBF(const ROMol&, int confId = -1);
}  // namespace Descriptors
}  // namespace RDKit
#endif
#endif