RDKit
Open-source cheminformatics and machine learning.
Property.h
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32 #ifndef RDKIT_PROPERTIES_H
33 #define RDKIT_PROPERTIES_H
34 
35 #include <GraphMol/RDKitBase.h>
36 #include <string>
38 #include <boost/shared_ptr.hpp>
40 #include <Query/Query.h>
41 #include <RDGeneral/Exceptions.h>
42 
43 namespace RDKit {
44 namespace Descriptors {
45  struct PropertyFunctor {
46  // Registry of property functions
47  // See REGISTER_DESCRIPTOR
48  std::string propName;
49  std::string propVersion;
50  double (*d_dataFunc)(const ROMol&);
51 
52  PropertyFunctor(const std::string &name, const std::string &version,
53  double (*func)(const ROMol&)=NULL) :
54  propName(name), propVersion(version), d_dataFunc(func) {
55  }
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 
68 
69 //! Holds a collection of properties for computation purposes
70 class Properties {
71 protected:
72  std::vector<boost::shared_ptr<PropertyFunctor> > m_properties;
73 
74 public:
75  Properties();
76  Properties(const std::vector<std::string> &propNames);
77 
78  std::vector<std::string> getPropertyNames() const;
79  std::vector<double> computeProperties(const RDKit::ROMol &mol, bool annotate=false) const;
80  void annotateProperties(RDKit::ROMol& mol) const;
81 
82  //! Register a property function - takes ownership
83  static int registerProperty(PropertyFunctor *ptr);
84  static boost::shared_ptr<PropertyFunctor> getProperty(const std::string &name);
85  static std::vector<std::string> getAvailableProperties();
86  static std::vector<boost::shared_ptr<PropertyFunctor> > registry;
87 
88 
89 };
90 
91 
96 
98 
100 
103 
104 
106 
108 
110 
111 
112 template<class T>
113 T* makePropertyQuery(const std::string &name, double what) {
114  T *t = new T(what);
115  t->setDataFunc( Properties::getProperty(name)->d_dataFunc );
116  return t;
117 }
118 
119 
120 PROP_RANGE_QUERY *makePropertyRangeQuery(const std::string &name,
121  double min,
122  double max);
123 
124 }
125 }
126 #endif
Queries::LessQuery< double, const ROMol &, true > PROP_LESS_QUERY
Definition: Property.h:105
Holds a collection of properties for computation purposes.
Definition: Property.h:70
Queries::GreaterEqualQuery< double, const ROMol &, true > PROP_GREATEREQUAL_QUERY
Definition: Property.h:102
Queries::XOrQuery< int, const ROMol &, true > PROP_XOR_QUERY
Definition: Property.h:95
a Query implementing AND: requires all children to be true
Definition: AndQuery.h:20
a Query implementing AND: requires any child to be true
Definition: OrQuery.h:19
PropertyFunctor(const std::string &name, const std::string &version, double(*func)(const ROMol &)=NULL)
Definition: Property.h:52
Queries::Query< bool, const ROMol &, true > PROP_BOOL_QUERY
Definition: Property.h:92
Queries::LessEqualQuery< double, const ROMol &, true > PROP_LESSEQUAL_QUERY
Definition: Property.h:107
Queries::OrQuery< int, const ROMol &, true > PROP_OR_QUERY
Definition: Property.h:94
const std::string getName() const
Return the name of the property.
Definition: Property.h:62
pulls in the core RDKit functionality
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:106
static boost::shared_ptr< PropertyFunctor > getProperty(const std::string &name)
Queries::RangeQuery< double, const ROMol &, true > PROP_RANGE_QUERY
Definition: Property.h:109
a Query implementing a range: arguments must fall in a particular range of values.
Definition: RangeQuery.h:26
a Query implementing <= using a particular value (and an optional tolerance)
Queries::AndQuery< int, const ROMol &, true > PROP_AND_QUERY
Definition: Property.h:93
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:29
Queries::EqualityQuery< double, const ROMol &, true > PROP_EQUALS_QUERY
Definition: Property.h:97
std::vector< boost::shared_ptr< PropertyFunctor > > m_properties
Definition: Property.h:72
PROP_RANGE_QUERY * makePropertyRangeQuery(const std::string &name, double min, double max)
a Query implementing < using a particular value (and an optional tolerance)
Definition: LessQuery.h:20
a Query implementing ==: arguments must match a particular value (within an optional tolerance) ...
Definition: EqualityQuery.h:22
double(* d_dataFunc)(const ROMol &)
Definition: Property.h:50
a Query implementing > using a particular value (and an optional tolerance)
Definition: GreaterQuery.h:20
a Query implementing >= using a particular value (and an optional tolerance)
virtual double operator()(const RDKit::ROMol &) const =0
Compute the value of the property.
const std::string getVersion() const
Return the properties version.
Definition: Property.h:64
static std::vector< boost::shared_ptr< PropertyFunctor > > registry
Definition: Property.h:86
Queries::GreaterQuery< double, const ROMol &, true > PROP_GREATER_QUERY
Definition: Property.h:99
Base class for all queries.
Definition: Query.h:45
a Query implementing XOR: requires exactly one child to be true
Definition: XOrQuery.h:20
T * makePropertyQuery(const std::string &name, double what)
Definition: Property.h:113