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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
RDKit::ROMol
Definition ROMol.h:319
export.h
RDKIT_DESCRIPTORS_EXPORT
#define RDKIT_DESCRIPTORS_EXPORT
Definition export.h:113
RDKit::Descriptors
Definition AtomFeat.h:30
RDKit
Std stuff.
Definition Abbreviations.h:19