RDKit
Open-source cheminformatics and machine learning.
RegisterDescriptor.h
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32 
33 #include <RDGeneral/export.h>
34 #ifndef RDKIT_REGISTER_DESCRIPTOR_H
35 #define RDKIT_REGISTER_DESCRIPTOR_H
36 
38 #include <boost/shared_ptr.hpp>
40 #include "Property.h"
41 
42 namespace RDKit {
43 class ROMol;
44 namespace Descriptors {
45 
46 // these macros create a static class that can call the specified function.
47 // using double class::operator(const ROMol&)
48 // this class also contains a function pointer with the signature
49 // double(*)(const ROMol&)
50 // these classes are automatically registered with the property registry
51 /*
52 #define REGISTER_FULL_DESCRIPTOR( NAME, VERSION, FUNC ) \
53 double NAME##PropertyFunction(const ROMol&m){return
54 static_cast<double>(FUNC(mol));}\
55 struct NAME##PropertyFunctor : public PropertyFunctor{ \
56  NAME##PropertyFunctor(bool registerProp=true) : PropertyFunctor(#NAME,
57 VERSION) { \
58  if (registerProp) Properties::registerProperty(new
59 NAME##PropertyFunctor(false)); \
60  d_dataFunc = &NAME##PropertyFunction; \
61  } \
62  double operator()(const RDKit::ROMol &mol) const { \
63  return NAME##PropertyFunction(mol); } \
64 }; \
65 static NAME##PropertyFunctor NAME##PropertyFunctor__;
66 */
67 
68 #define REGISTER_DESCRIPTOR(NAME, FUNC) \
69  struct NAME##PropertyFunctor : public PropertyFunctor { \
70  static double _func(const ROMol &m) { \
71  return static_cast<double>(FUNC(m)); \
72  } \
73  NAME##PropertyFunctor(bool registerProp = true) \
74  : PropertyFunctor(#NAME, NAME##Version, _func) { \
75  if (registerProp) \
76  Properties::registerProperty(new NAME##PropertyFunctor(false)); \
77  } \
78  double operator()(const RDKit::ROMol &mol) const { return _func(mol); } \
79  }; \
80  static NAME##PropertyFunctor NAME##PropertyFunctor__;
81 } // namespace Descriptors
82 } // namespace RDKit
83 
84 #endif
BoostStartInclude.h
BoostEndInclude.h
Property.h
RDKit
Std stuff.
Definition: Atom.h:30
export.h