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  }
57  virtual ~PropertyFunctor() {};
58 
59  //! Compute the value of the property
60  virtual double operator()(const RDKit::ROMol &) const = 0;
61 
62  //! Return the name of the property
63  const std::string getName() const { return propName; }
64  //! Return the properties version
65  const std::string getVersion() const { return propVersion; }
66 
67 };
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:
76  Properties();
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, bool annotate=false) const;
81  void annotateProperties(RDKit::ROMol& mol) const;
82 
83  //! Register a property function - takes ownership
84  static int registerProperty(PropertyFunctor *ptr);
85  static boost::shared_ptr<PropertyFunctor> getProperty(const std::string &name);
86  static std::vector<std::string> getAvailableProperties();
87  static std::vector<boost::shared_ptr<PropertyFunctor> > registry;
88 
89 
90 };
91 
92 
97 
99 
101 
104 
105 
107 
109 
111 
112 
113 template<class T>
114 T* makePropertyQuery(const std::string &name, double what) {
115  T *t = new T(what);
116  t->setDataFunc( Properties::getProperty(name)->d_dataFunc );
117  return t;
118 }
119 
120 
121 RDKIT_DESCRIPTORS_EXPORT PROP_RANGE_QUERY *makePropertyRangeQuery(const std::string &name,
122  double min,
123  double max);
124 
125 }
126 }
127 #endif
const std::string getVersion() const
Return the properties version.
Definition: Property.h:65
const std::string getName() const
Return the name of the property.
Definition: Property.h:63
Queries::LessQuery< double, const ROMol &, true > PROP_LESS_QUERY
Definition: Property.h:106
Holds a collection of properties for computation purposes.
Definition: Property.h:71
Queries::GreaterEqualQuery< double, const ROMol &, true > PROP_GREATEREQUAL_QUERY
Definition: Property.h:103
Queries::XOrQuery< int, const ROMol &, true > PROP_XOR_QUERY
Definition: Property.h:96
a Query implementing AND: requires all children to be true
Definition: AndQuery.h:21
a Query implementing AND: requires any child to be true
Definition: OrQuery.h:20
PropertyFunctor(const std::string &name, const std::string &version, double(*func)(const ROMol &)=NULL)
Definition: Property.h:53
Queries::Query< bool, const ROMol &, true > PROP_BOOL_QUERY
Definition: Property.h:93
Queries::LessEqualQuery< double, const ROMol &, true > PROP_LESSEQUAL_QUERY
Definition: Property.h:108
Queries::OrQuery< int, const ROMol &, true > PROP_OR_QUERY
Definition: Property.h:95
pulls in the core RDKit functionality
#define RDKIT_DESCRIPTORS_EXPORT
Definition: export.h:138
static boost::shared_ptr< PropertyFunctor > getProperty(const std::string &name)
Queries::RangeQuery< double, const ROMol &, true > PROP_RANGE_QUERY
Definition: Property.h:110
a Query implementing a range: arguments must fall in a particular range of values.
Definition: RangeQuery.h:27
a Query implementing <= using a particular value (and an optional tolerance)
Queries::AndQuery< int, const ROMol &, true > PROP_AND_QUERY
Definition: Property.h:94
Std stuff.
Definition: Atom.h:30
Queries::EqualityQuery< double, const ROMol &, true > PROP_EQUALS_QUERY
Definition: Property.h:98
std::vector< boost::shared_ptr< PropertyFunctor > > m_properties
Definition: Property.h:73
a Query implementing < using a particular value (and an optional tolerance)
Definition: LessQuery.h:21
a Query implementing ==: arguments must match a particular value (within an optional tolerance) ...
Definition: EqualityQuery.h:23
RDKIT_DESCRIPTORS_EXPORT PROP_RANGE_QUERY * makePropertyRangeQuery(const std::string &name, double min, double max)
a Query implementing > using a particular value (and an optional tolerance)
Definition: GreaterQuery.h:21
a Query implementing >= using a particular value (and an optional tolerance)
static std::vector< boost::shared_ptr< PropertyFunctor > > registry
Definition: Property.h:87
Queries::GreaterQuery< double, const ROMol &, true > PROP_GREATER_QUERY
Definition: Property.h:100
Base class for all queries.
Definition: Query.h:46
a Query implementing XOR: requires exactly one child to be true
Definition: XOrQuery.h:21
T * makePropertyQuery(const std::string &name, double what)
Definition: Property.h:114