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>
39 #include <boost/shared_ptr.hpp>
41 #include <Query/Query.h>
42 #include <RDGeneral/Exceptions.h>
43 
44 namespace RDKit {
45 namespace Descriptors {
47  // Registry of property functions
48  // See REGISTER_DESCRIPTOR
49  std::string propName;
50  std::string propVersion;
51  double (*d_dataFunc)(const ROMol &);
52 
53  PropertyFunctor(const std::string &name, const std::string &version,
54  double (*func)(const ROMol &) = NULL)
55  : propName(name), propVersion(version), d_dataFunc(func) {}
56  virtual ~PropertyFunctor(){};
57 
58  //! Compute the value of the property
59  virtual double operator()(const RDKit::ROMol &) const = 0;
60 
61  //! Return the name of the property
62  const std::string getName() const { return propName; }
63  //! Return the properties version
64  const std::string getVersion() const { return propVersion; }
65 };
66 
67 //! Holds a collection of properties for computation purposes
69  protected:
70  std::vector<boost::shared_ptr<PropertyFunctor>> m_properties;
71 
72  public:
73  Properties();
74  Properties(const std::vector<std::string> &propNames);
75 
76  std::vector<std::string> getPropertyNames() const;
77  std::vector<double> computeProperties(const RDKit::ROMol &mol,
78  bool annotate = false) const;
79  void annotateProperties(RDKit::ROMol &mol) const;
80 
81  //! Register a property function - takes ownership
82  static int registerProperty(PropertyFunctor *ptr);
83  static boost::shared_ptr<PropertyFunctor> getProperty(
84  const std::string &name);
85  static std::vector<std::string> getAvailableProperties();
86  static std::vector<boost::shared_ptr<PropertyFunctor>> registry;
87 };
88 
93 
95 
97 
100 
102 
105 
107 
108 template <class T>
109 T *makePropertyQuery(const std::string &name, double what) {
110  T *t = new T(what);
111  t->setDataFunc(Properties::getProperty(name)->d_dataFunc);
112  return t;
113 }
114 
116  const std::string &name, double min, double max);
117 
118 } // namespace Descriptors
119 } // namespace RDKit
120 #endif
RDKit::Descriptors::makePropertyQuery
T * makePropertyQuery(const std::string &name, double what)
Definition: Property.h:109
RDKit::Descriptors::PROP_LESS_QUERY
Queries::LessQuery< double, const ROMol &, true > PROP_LESS_QUERY
Definition: Property.h:101
RDKit::Descriptors::PropertyFunctor::~PropertyFunctor
virtual ~PropertyFunctor()
Definition: Property.h:56
RDKit::Descriptors::PROP_XOR_QUERY
Queries::XOrQuery< int, const ROMol &, true > PROP_XOR_QUERY
Definition: Property.h:92
BoostStartInclude.h
RDKit::Descriptors::PROP_GREATEREQUAL_QUERY
Queries::GreaterEqualQuery< double, const ROMol &, true > PROP_GREATEREQUAL_QUERY
Definition: Property.h:99
RDKIT_DESCRIPTORS_EXPORT
#define RDKIT_DESCRIPTORS_EXPORT
Definition: export.h:138
RDKit::Descriptors::PropertyFunctor::PropertyFunctor
PropertyFunctor(const std::string &name, const std::string &version, double(*func)(const ROMol &)=NULL)
Definition: Property.h:53
RDKit::Descriptors::PROP_BOOL_QUERY
Queries::Query< bool, const ROMol &, true > PROP_BOOL_QUERY
Definition: Property.h:89
Query.h
RDKit::Descriptors::PROP_AND_QUERY
Queries::AndQuery< int, const ROMol &, true > PROP_AND_QUERY
Definition: Property.h:90
RDKit::Descriptors::PropertyFunctor::propVersion
std::string propVersion
Definition: Property.h:50
BoostEndInclude.h
Queries::RangeQuery
a Query implementing a range: arguments must fall in a particular range of values.
Definition: RangeQuery.h:27
Queries::OrQuery
a Query implementing AND: requires any child to be true
Definition: OrQuery.h:20
RDKit::ROMol
Definition: ROMol.h:171
RDKit::Descriptors::PROP_RANGE_QUERY
Queries::RangeQuery< double, const ROMol &, true > PROP_RANGE_QUERY
Definition: Property.h:106
RDKitBase.h
pulls in the core RDKit functionality
RDKit::Descriptors::makePropertyRangeQuery
RDKIT_DESCRIPTORS_EXPORT PROP_RANGE_QUERY * makePropertyRangeQuery(const std::string &name, double min, double max)
Queries::XOrQuery
a Query implementing XOR: requires exactly one child to be true
Definition: XOrQuery.h:21
RDKit::Descriptors::PROP_LESSEQUAL_QUERY
Queries::LessEqualQuery< double, const ROMol &, true > PROP_LESSEQUAL_QUERY
Definition: Property.h:104
RDKit::Descriptors::Properties::getProperty
static boost::shared_ptr< PropertyFunctor > getProperty(const std::string &name)
RDKit::Descriptors::Properties
Holds a collection of properties for computation purposes.
Definition: Property.h:68
RDKit::Descriptors::Properties::m_properties
std::vector< boost::shared_ptr< PropertyFunctor > > m_properties
Definition: Property.h:70
RDKit::Descriptors::PROP_OR_QUERY
Queries::OrQuery< int, const ROMol &, true > PROP_OR_QUERY
Definition: Property.h:91
RDKit::Descriptors::PROP_EQUALS_QUERY
Queries::EqualityQuery< double, const ROMol &, true > PROP_EQUALS_QUERY
Definition: Property.h:94
Queries::AndQuery
a Query implementing AND: requires all children to be true
Definition: AndQuery.h:21
RDKit
Std stuff.
Definition: Atom.h:30
Queries::LessQuery
a Query implementing < using a particular value (and an optional tolerance)
Definition: LessQuery.h:21
RDKit::Descriptors::Properties::registry
static std::vector< boost::shared_ptr< PropertyFunctor > > registry
Definition: Property.h:86
Queries::GreaterQuery
a Query implementing > using a particular value (and an optional tolerance)
Definition: GreaterQuery.h:21
RDKit::Descriptors::PropertyFunctor::propName
std::string propName
Definition: Property.h:49
Queries::Query
Base class for all queries.
Definition: Query.h:46
RDKit::Descriptors::PropertyFunctor::getVersion
const std::string getVersion() const
Return the properties version.
Definition: Property.h:64
RDKit::Descriptors::PropertyFunctor::getName
const std::string getName() const
Return the name of the property.
Definition: Property.h:62
Queries::EqualityQuery
a Query implementing ==: arguments must match a particular value (within an optional tolerance)
Definition: EqualityQuery.h:23
RDKit::Descriptors::PROP_GREATER_QUERY
Queries::GreaterQuery< double, const ROMol &, true > PROP_GREATER_QUERY
Definition: Property.h:96
Queries::GreaterEqualQuery
a Query implementing >= using a particular value (and an optional tolerance)
Definition: GreaterEqualQuery.h:21
Queries::LessEqualQuery
a Query implementing <= using a particular value (and an optional tolerance)
Definition: LessEqualQuery.h:21
Exceptions.h
RDKit::Descriptors::PropertyFunctor
Definition: Property.h:46
export.h