RDKit
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PBF.h
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1 //
2 // Copyright (c) 2012, Institue of Cancer Research.
3 // All rights reserved.
4 //
5 // Redistribution and use in source and binary forms, with or without
6 // modification, are permitted provided that the following conditions are
7 // met:
8 //
9 // * Redistributions of source code must retain the above copyright
10 // notice, this list of conditions and the following disclaimer.
11 // * Redistributions in binary form must reproduce the above
12 // copyright notice, this list of conditions and the following
13 // disclaimer in the documentation and/or other materials provided
14 // with the distribution.
15 // * Neither the name of Institue of Cancer Research.
16 // nor the names of its contributors may be used to endorse or promote
17 // products derived from this software without specific prior written
18 // permission.
19 //
20 // THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
21 // "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
22 // LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
23 // A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
24 // OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
25 // SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
26 // LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
27 // DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
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29 // (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
30 // OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
31 //
32 // For more information on the Plane of Best Fit please see
33 // http://pubs.acs.org/doi/abs/10.1021/ci300293f
34 //
35 // If this code has been useful to you, please include the reference
36 // in any work which has made use of it:
37 
38 // Plane of Best Fit: A Novel Method to Characterize the Three-Dimensionality
39 // of Molecules, Nicholas C. Firth, Nathan Brown, and Julian Blagg, Journal of
40 // Chemical Information and Modeling 2012 52 (10), 2516-2525
41 
42 //
43 //
44 // Created by Nicholas Firth, November 2011
45 // Modifications by Greg Landrum for inclusion in the RDKit core, September 2016
46 
47 #include <RDGeneral/export.h>
48 #ifndef PBFRDKIT_H_SEPT2016
49 #define PBFRDKIT_H_SEPT2016
50 
51 #ifdef RDK_BUILD_DESCRIPTORS3D
52 namespace RDKit {
53 class ROMol;
54 namespace Descriptors {
55 const std::string PBFVersion = "1.0.0";
56 RDKIT_DESCRIPTORS_EXPORT double PBF(const ROMol&, int confId = -1);
57 } // namespace Descriptors
58 } // namespace RDKit
59 #endif
60 #endif
RDKIT_DESCRIPTORS_EXPORT
#define RDKIT_DESCRIPTORS_EXPORT
Definition: export.h:138
RDKit
Std stuff.
Definition: Atom.h:30
export.h