RDKit
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PBF.h
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1 //
2 // Copyright (c) 2012, Institue of Cancer Research.
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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
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:29