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