RDKit: PBF.h Source File

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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 permission.
18 //
19 // THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
20 // "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
21 // LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
22 // A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
23 // OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
24 // SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
25 // LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
26 // DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
27 // THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
28 // (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
29 // OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
30 //
31 // For more information on the Plane of Best Fit please see http://pubs.acs.org/doi/abs/10.1021/ci300293f
32 //
33 // If this code has been useful to you, please include the reference
34 // in any work which has made use of it:
35
36 // 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
37
38 //
39 //
40 // Created by Nicholas Firth, November 2011
41 // Modifications by Greg Landrum for inclusion in the RDKit core, September 2016
42
43 #ifndef PBFRDKIT_H_SEPT2016
44 #define PBFRDKIT_H_SEPT2016
45
46 #ifdef RDK_BUILD_DESCRIPTORS3D
47 namespace RDKit {
48 class ROMol;
49 namespace Descriptors {
50 const std::string PBFVersion = "1.0.0";
51 double PBF(const ROMol&,int confId=-1);
52 }
53 }
54 #endif
55 #endif
RDKit
Std stuff.
Definition: Atom.h:29