RDKit
Open-source cheminformatics and machine learning.
Property.h
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32 #include <RDGeneral/export.h>
33 #ifndef RDKIT_PROPERTIES_H
34 #define RDKIT_PROPERTIES_H
35 
36 #include <GraphMol/RDKitBase.h>
37 #include <string>
38 #include <utility>
40 #include <boost/shared_ptr.hpp>
42 #include <Query/Query.h>
43 #include <RDGeneral/Exceptions.h>
44 
45 namespace RDKit {
46 namespace Descriptors {
48  // Registry of property functions
49  // See REGISTER_DESCRIPTOR
50  std::string propName;
51  std::string propVersion;
52  double (*d_dataFunc)(const ROMol &);
53 
54  PropertyFunctor(std::string name, std::string version,
55  double (*func)(const ROMol &) = nullptr)
56  : propName(std::move(name)),
57  propVersion(std::move(version)),
58  d_dataFunc(func) {}
59  virtual ~PropertyFunctor() {}
60 
61  //! Compute the value of the property
62  virtual double operator()(const RDKit::ROMol &) const = 0;
63 
64  //! Return the name of the property
65  const std::string getName() const { return propName; }
66  //! Return the properties version
67  const std::string getVersion() const { return propVersion; }
68 };
69 
70 //! Holds a collection of properties for computation purposes
72  protected:
73  std::vector<boost::shared_ptr<PropertyFunctor>> m_properties;
74 
75  public:
77  Properties(const std::vector<std::string> &propNames);
78 
79  std::vector<std::string> getPropertyNames() const;
80  std::vector<double> computeProperties(const RDKit::ROMol &mol,
81  bool annotate = false) const;
82  void annotateProperties(RDKit::ROMol &mol) const;
83 
84  //! Register a property function - takes ownership
86  static boost::shared_ptr<PropertyFunctor> getProperty(
87  const std::string &name);
88  static std::vector<std::string> getAvailableProperties();
89  static std::vector<boost::shared_ptr<PropertyFunctor>> registry;
90 };
91 
96 
98 
100 
103 
105 
108 
110 
111 template <class T>
112 T *makePropertyQuery(const std::string &name, double what) {
113  T *t = new T(what);
114  t->setDataFunc(Properties::getProperty(name)->d_dataFunc);
115  return t;
116 }
117 
119  const std::string &name, double min, double max);
120 
121 } // namespace Descriptors
122 } // namespace RDKit
123 #endif
pulls in the core RDKit functionality
a Query implementing AND: requires all children to be true
Definition: AndQuery.h:22
a Query implementing ==: arguments must match a particular value (within an optional tolerance)
Definition: EqualityQuery.h:24
a Query implementing >= using a particular value (and an optional tolerance)
a Query implementing > using a particular value (and an optional tolerance)
Definition: GreaterQuery.h:22
a Query implementing <= using a particular value (and an optional tolerance)
a Query implementing < using a particular value (and an optional tolerance)
Definition: LessQuery.h:22
a Query implementing AND: requires any child to be true
Definition: OrQuery.h:21
Base class for all queries.
Definition: Query.h:45
a Query implementing a range: arguments must fall in a particular range of values.
Definition: RangeQuery.h:28
a Query implementing XOR: requires exactly one child to be true
Definition: XOrQuery.h:22
Holds a collection of properties for computation purposes.
Definition: Property.h:71
static int registerProperty(PropertyFunctor *ptr)
Register a property function - takes ownership.
static std::vector< std::string > getAvailableProperties()
Properties(const std::vector< std::string > &propNames)
static std::vector< boost::shared_ptr< PropertyFunctor > > registry
Definition: Property.h:89
static boost::shared_ptr< PropertyFunctor > getProperty(const std::string &name)
std::vector< std::string > getPropertyNames() const
void annotateProperties(RDKit::ROMol &mol) const
std::vector< boost::shared_ptr< PropertyFunctor > > m_properties
Definition: Property.h:73
std::vector< double > computeProperties(const RDKit::ROMol &mol, bool annotate=false) const
#define RDKIT_DESCRIPTORS_EXPORT
Definition: export.h:105
Queries::GreaterEqualQuery< double, const ROMol &, true > PROP_GREATEREQUAL_QUERY
Definition: Property.h:102
Queries::RangeQuery< double, const ROMol &, true > PROP_RANGE_QUERY
Definition: Property.h:109
Queries::OrQuery< int, const ROMol &, true > PROP_OR_QUERY
Definition: Property.h:94
T * makePropertyQuery(const std::string &name, double what)
Definition: Property.h:112
Queries::LessQuery< double, const ROMol &, true > PROP_LESS_QUERY
Definition: Property.h:104
RDKIT_DESCRIPTORS_EXPORT PROP_RANGE_QUERY * makePropertyRangeQuery(const std::string &name, double min, double max)
Queries::AndQuery< int, const ROMol &, true > PROP_AND_QUERY
Definition: Property.h:93
Queries::GreaterQuery< double, const ROMol &, true > PROP_GREATER_QUERY
Definition: Property.h:99
Queries::XOrQuery< int, const ROMol &, true > PROP_XOR_QUERY
Definition: Property.h:95
Queries::LessEqualQuery< double, const ROMol &, true > PROP_LESSEQUAL_QUERY
Definition: Property.h:107
Queries::Query< bool, const ROMol &, true > PROP_BOOL_QUERY
Definition: Property.h:92
Queries::EqualityQuery< double, const ROMol &, true > PROP_EQUALS_QUERY
Definition: Property.h:97
Std stuff.
Definition: Abbreviations.h:18
const std::string getName() const
Return the name of the property.
Definition: Property.h:65
virtual double operator()(const RDKit::ROMol &) const =0
Compute the value of the property.
PropertyFunctor(std::string name, std::string version, double(*func)(const ROMol &)=nullptr)
Definition: Property.h:54
const std::string getVersion() const
Return the properties version.
Definition: Property.h:67