RDKit
Open-source cheminformatics and machine learning.
EEM.h
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2 // Copyright (c) 2017, Guillaume GODIN
3 // "Copyright 2013-2016 Tomas Racek (tom@krab1k.net)"
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28 
29 #ifndef EEMRDKIT_H_SEPT2017
30 #define EEMRDKIT_H_SEPT2017
31 
32 #ifdef RDK_BUILD_DESCRIPTORS3D
33 namespace RDKit {
34 class ROMol;
35 namespace Descriptors {
36 
37 namespace {
38 class EEM_arrays {
39  public:
40  unsigned int n;
41  unsigned int *Atomindex;
42  unsigned int *EEMatomtype;
43 
44  EEM_arrays() = delete;
45  EEM_arrays(const EEM_arrays &) = delete;
46  void operator=(const EEM_arrays &) = delete;
47 
48  EEM_arrays(const ROMol &mol, unsigned int n);
49  ~EEM_arrays();
50 };
51 } // namespace
52 
53 const std::string EEMVersion = "1.0.0";
54 void RDKIT_DESCRIPTORS_EXPORT EEM(ROMol &mol, std::vector<double> &res,
55  int confId);
56 } // namespace Descriptors
57 } // namespace RDKit
58 #endif
59 #endif
RDKIT_DESCRIPTORS_EXPORT
#define RDKIT_DESCRIPTORS_EXPORT
Definition: export.h:138
RDKit
Std stuff.
Definition: Atom.h:30