RDKit: Property.h Source File

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Property.h
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1//
2// Copyright (c) 2016, Novartis Institutes for BioMedical Research Inc.
3// All rights reserved.
4//
5// Redistribution and use in source and binary forms, with or without
6// modification, are permitted provided that the following conditions are
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11// * Redistributions in binary form must reproduce the above
12// copyright notice, this list of conditions and the following
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15// * Neither the name of Novartis Institutes for BioMedical Research Inc.
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17// products derived from this software without specific prior written
18// permission.
19//
20// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
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31//
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>
39#include <RDGeneral/BoostStartInclude.h>
40#include <boost/shared_ptr.hpp>
41#include <RDGeneral/BoostEndInclude.h>
42#include <Query/Query.h>
43#include <RDGeneral/Exceptions.h>
44
45namespace RDKit {
46namespace Descriptors {
47 struct RDKIT_DESCRIPTORS_EXPORT PropertyFunctor {
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 &mol) const {
63 return (*d_dataFunc)(mol);
64 }
65
66 //! Return the name of the property
67 const std::string getName() const { return propName; }
68 //! Return the properties version
69 const std::string getVersion() const { return propVersion; }
70};
71
72//! Holds a collection of properties for computation purposes
73 class RDKIT_DESCRIPTORS_EXPORT Properties {
74 protected:
75 std::vector<boost::shared_ptr<PropertyFunctor>> m_properties;
76
77 public:
78 Properties();
79 Properties(const std::vector<std::string> &propNames);
80
81 std::vector<std::string> getPropertyNames() const;
82 std::vector<double> computeProperties(const RDKit::ROMol &mol,
83 bool annotate = false) const;
84 void annotateProperties(RDKit::ROMol &mol) const;
85
86 //! Register a property function - takes ownership
87 static int registerProperty(PropertyFunctor *ptr);
88 static int registerProperty(boost::shared_ptr<PropertyFunctor> prop);
89 static boost::shared_ptr<PropertyFunctor> getProperty(
90 const std::string &name);
91 static std::vector<std::string> getAvailableProperties();
92 static std::vector<boost::shared_ptr<PropertyFunctor>> registry;
93};
94
95 typedef Queries::Query<bool, const ROMol &, true> PROP_BOOL_QUERY;
96 typedef Queries::AndQuery<int, const ROMol &, true> PROP_AND_QUERY;
97 typedef Queries::OrQuery<int, const ROMol &, true> PROP_OR_QUERY;
98 typedef Queries::XOrQuery<int, const ROMol &, true> PROP_XOR_QUERY;
99
100 typedef Queries::EqualityQuery<double, const ROMol &, true> PROP_EQUALS_QUERY;
101
102 typedef Queries::GreaterQuery<double, const ROMol &, true> PROP_GREATER_QUERY;
103
104typedef Queries::GreaterEqualQuery<double, const ROMol &, true>
105 PROP_GREATEREQUAL_QUERY;
106
107 typedef Queries::LessQuery<double, const ROMol &, true> PROP_LESS_QUERY;
108
109typedef Queries::LessEqualQuery<double, const ROMol &, true>
110 PROP_LESSEQUAL_QUERY;
111
112 typedef Queries::RangeQuery<double, const ROMol &, true> PROP_RANGE_QUERY;
113
114template <class T>
115T *makePropertyQuery(const std::string &name, double what) {
116 T *t = new T(what);
117 t->setDataFunc(Properties::getProperty(name)->d_dataFunc);
118 return t;
119}
120
121 RDKIT_DESCRIPTORS_EXPORT PROP_RANGE_QUERY *makePropertyRangeQuery(
122 const std::string &name, double min, double max);
123
124} // namespace Descriptors
125} // namespace RDKit
126#endif
BoostEndInclude.h
BoostStartInclude.h
Exceptions.h
Query.h
RDKitBase.h
pulls in the core RDKit functionality
Queries::AndQuery
a Query implementing AND: requires all children to be true
Definition AndQuery.h:22
Queries::EqualityQuery
a Query implementing ==: arguments must match a particular value (within an optional tolerance)
Definition EqualityQuery.h:24
Queries::GreaterEqualQuery
a Query implementing >= using a particular value (and an optional tolerance)
Definition GreaterEqualQuery.h:22
Queries::GreaterQuery
a Query implementing > using a particular value (and an optional tolerance)
Definition GreaterQuery.h:22
Queries::LessEqualQuery
a Query implementing <= using a particular value (and an optional tolerance)
Definition LessEqualQuery.h:22
Queries::LessQuery
a Query implementing < using a particular value (and an optional tolerance)
Definition LessQuery.h:22
Queries::OrQuery
a Query implementing AND: requires any child to be true
Definition OrQuery.h:21
Queries::Query
Base class for all queries.
Definition Query.h:45
Queries::RangeQuery
a Query implementing a range: arguments must fall in a particular range of values.
Definition RangeQuery.h:28
Queries::XOrQuery
a Query implementing XOR: requires exactly one child to be true
Definition XOrQuery.h:22
RDKit::Descriptors::Properties::registerProperty
static int registerProperty(PropertyFunctor *ptr)
Register a property function - takes ownership.
RDKit::Descriptors::Properties::Properties
Properties()
RDKit::Descriptors::Properties::Properties
Properties(const std::vector< std::string > &propNames)
RDKit::Descriptors::Properties::getAvailableProperties
static std::vector< std::string > getAvailableProperties()
RDKit::Descriptors::Properties::getProperty
static boost::shared_ptr< PropertyFunctor > getProperty(const std::string &name)
RDKit::Descriptors::Properties::computeProperties
std::vector< double > computeProperties(const RDKit::ROMol &mol, bool annotate=false) const
RDKit::Descriptors::Properties::registerProperty
static int registerProperty(boost::shared_ptr< PropertyFunctor > prop)
RDKit::Descriptors::Properties::registry
static std::vector< boost::shared_ptr< PropertyFunctor > > registry
Definition Property.h:92
RDKit::Descriptors::Properties::annotateProperties
void annotateProperties(RDKit::ROMol &mol) const
RDKit::Descriptors::Properties::m_properties
std::vector< boost::shared_ptr< PropertyFunctor > > m_properties
Definition Property.h:75
RDKit::Descriptors::Properties::getPropertyNames
std::vector< std::string > getPropertyNames() const
RDKit::ROMol
Definition ROMol.h:199
export.h
RDKIT_DESCRIPTORS_EXPORT
#define RDKIT_DESCRIPTORS_EXPORT
Definition export.h:113
RDKit::Descriptors
Definition AtomFeat.h:30
RDKit::Descriptors::PROP_GREATEREQUAL_QUERY
Queries::GreaterEqualQuery< double, const ROMol &, true > PROP_GREATEREQUAL_QUERY
Definition Property.h:105
RDKit::Descriptors::makePropertyQuery
T * makePropertyQuery(const std::string &name, double what)
Definition Property.h:115
RDKit::Descriptors::PROP_RANGE_QUERY
Queries::RangeQuery< double, const ROMol &, true > PROP_RANGE_QUERY
Definition Property.h:112
RDKit::Descriptors::PROP_OR_QUERY
Queries::OrQuery< int, const ROMol &, true > PROP_OR_QUERY
Definition Property.h:97
RDKit::Descriptors::PROP_LESS_QUERY
Queries::LessQuery< double, const ROMol &, true > PROP_LESS_QUERY
Definition Property.h:107
RDKit::Descriptors::PROP_AND_QUERY
Queries::AndQuery< int, const ROMol &, true > PROP_AND_QUERY
Definition Property.h:96
RDKit::Descriptors::PROP_GREATER_QUERY
Queries::GreaterQuery< double, const ROMol &, true > PROP_GREATER_QUERY
Definition Property.h:102
RDKit::Descriptors::PROP_XOR_QUERY
Queries::XOrQuery< int, const ROMol &, true > PROP_XOR_QUERY
Definition Property.h:98
RDKit::Descriptors::PROP_LESSEQUAL_QUERY
Queries::LessEqualQuery< double, const ROMol &, true > PROP_LESSEQUAL_QUERY
Definition Property.h:110
RDKit::Descriptors::makePropertyRangeQuery
RDKIT_DESCRIPTORS_EXPORT PROP_RANGE_QUERY * makePropertyRangeQuery(const std::string &name, double min, double max)
RDKit::Descriptors::PROP_BOOL_QUERY
Queries::Query< bool, const ROMol &, true > PROP_BOOL_QUERY
Definition Property.h:95
RDKit::Descriptors::PROP_EQUALS_QUERY
Queries::EqualityQuery< double, const ROMol &, true > PROP_EQUALS_QUERY
Definition Property.h:100
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::Descriptors::PropertyFunctor
Definition Property.h:47
RDKit::Descriptors::PropertyFunctor::propName
std::string propName
Definition Property.h:50
RDKit::Descriptors::PropertyFunctor::getName
const std::string getName() const
Return the name of the property.
Definition Property.h:67
RDKit::Descriptors::PropertyFunctor::d_dataFunc
double(* d_dataFunc)(const ROMol &)
Definition Property.h:52
RDKit::Descriptors::PropertyFunctor::operator()
virtual double operator()(const RDKit::ROMol &mol) const
Compute the value of the property.
Definition Property.h:62
RDKit::Descriptors::PropertyFunctor::~PropertyFunctor
virtual ~PropertyFunctor()
Definition Property.h:59
RDKit::Descriptors::PropertyFunctor::PropertyFunctor
PropertyFunctor(std::string name, std::string version, double(*func)(const ROMol &)=nullptr)
Definition Property.h:54
RDKit::Descriptors::PropertyFunctor::propVersion
std::string propVersion
Definition Property.h:51
RDKit::Descriptors::PropertyFunctor::getVersion
const std::string getVersion() const
Return the properties version.
Definition Property.h:69