RDKit
Open-source cheminformatics and machine learning.
RDKit::Dict Class Reference

The Dict class can be used to store objects of arbitrary type keyed by strings. More...

#include <Dict.h>

Classes

struct  Pair
 

Public Types

typedef std::vector< PairDataType
 

Public Member Functions

 Dict ()
 
 Dict (const Dict &other)
 
 ~Dict ()
 
Dictoperator= (const Dict &other)
 
const DataTypegetData () const
 Access to the underlying data. More...
 
DataTypegetData ()
 
bool hasVal (const std::string &what) const
 Returns whether or not the dictionary contains a particular key. More...
 
STR_VECT keys () const
 Returns the set of keys in the dictionary. More...
 
template<typename T >
void getVal (const std::string &what, T &res) const
 Gets the value associated with a particular key. More...
 
template<typename T >
getVal (const std::string &what) const
 
void getVal (const std::string &what, std::string &res) const
 
template<typename T >
bool getValIfPresent (const std::string &what, T &res) const
 Potentially gets the value associated with a particular key returns true on success/false on failure. More...
 
bool getValIfPresent (const std::string &what, std::string &res) const
 
template<typename T >
void setVal (const std::string &what, T &val)
 Sets the value associated with a key. More...
 
template<typename T >
void setPODVal (const std::string &what, T val)
 
void setVal (const std::string &what, bool val)
 
void setVal (const std::string &what, double val)
 
void setVal (const std::string &what, float val)
 
void setVal (const std::string &what, int val)
 
void setVal (const std::string &what, unsigned int val)
 
void setVal (const std::string &what, const char *val)
 
void clearVal (const std::string &what)
 Clears the value associated with a particular key, removing the key from the dictionary. More...
 
void reset ()
 Clears all keys (and values) from the dictionary. More...
 

Detailed Description

The Dict class can be used to store objects of arbitrary type keyed by strings.

The actual storage is done using RDValue objects.

Definition at line 35 of file Dict.h.

Member Typedef Documentation

typedef std::vector<Pair> RDKit::Dict::DataType

Definition at line 46 of file Dict.h.

Constructor & Destructor Documentation

RDKit::Dict::Dict ( )
inline

Definition at line 48 of file Dict.h.

RDKit::Dict::Dict ( const Dict other)
inline

Definition at line 50 of file Dict.h.

References RDKit::copy_rdvalue(), and RDKit::Dict::Pair::val.

RDKit::Dict::~Dict ( )
inline

Definition at line 62 of file Dict.h.

References reset().

Member Function Documentation

void RDKit::Dict::clearVal ( const std::string &  what)
inline

Clears the value associated with a particular key, removing the key from the dictionary.

Parameters
whatthe key to clear

Notes:

  • If the dictionary does not contain the key what, a KeyErrorException will be thrown.

Definition at line 248 of file Dict.h.

References RDKit::RDValue::cleanup_rdvalue().

Referenced by RDKit::RDProps::clearComputedProps(), RDKit::MolCatalogEntry::clearProp(), RDKit::FragCatalogEntry::clearProp(), RDKit::RDProps::clearProp(), and RDKit::FilterCatalogEntry::clearProp().

const DataType& RDKit::Dict::getData ( ) const
inline

Access to the underlying data.

Definition at line 83 of file Dict.h.

Referenced by RDKit::streamReadProps().

DataType& RDKit::Dict::getData ( )
inline

Definition at line 84 of file Dict.h.

template<typename T >
void RDKit::Dict::getVal ( const std::string &  what,
T &  res 
) const
inline

Gets the value associated with a particular key.

Parameters
whatthe key to lookup
resa reference used to return the result

Notes:

  • If res is a std::string, every effort will be made to convert the specified element to a string using the boost::lexical_cast machinery.
  • If the dictionary does not contain the key what, a KeyErrorException will be thrown.

Definition at line 125 of file Dict.h.

Referenced by RDKit::MolCatalogEntry::getProp(), RDKit::FragCatalogEntry::getProp(), RDKit::RDProps::getProp(), RDKit::FilterCatalogEntry::getProp(), and getVal().

template<typename T >
T RDKit::Dict::getVal ( const std::string &  what) const
inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 130 of file Dict.h.

References getVal(), and RDKit::Dict::Pair::key.

void RDKit::Dict::getVal ( const std::string &  what,
std::string &  res 
) const

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

template<typename T >
bool RDKit::Dict::getValIfPresent ( const std::string &  what,
T &  res 
) const
inline

Potentially gets the value associated with a particular key returns true on success/false on failure.

Parameters
whatthe key to lookup
resa reference used to return the result

Notes:

  • If res is a std::string, every effort will be made to convert the specified element to a string using the boost::lexical_cast machinery.
  • If the dictionary does not contain the key what, a KeyErrorException will be thrown.

Definition at line 158 of file Dict.h.

References RDKit::Dict::Pair::key.

Referenced by RDKit::RDProps::getPropIfPresent(), RDKit::FilterCatalogEntry::getPropIfPresent(), and RDKit::FilterCatalogEntry::hasFilterMatch().

bool RDKit::Dict::getValIfPresent ( const std::string &  what,
std::string &  res 
) const

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

bool RDKit::Dict::hasVal ( const std::string &  what) const
inline

Returns whether or not the dictionary contains a particular key.

Definition at line 90 of file Dict.h.

References RDKit::Dict::Pair::key.

Referenced by RDKit::MolCatalogEntry::hasProp(), RDKit::FragCatalogEntry::hasProp(), RDKit::RDProps::hasProp(), and RDKit::FilterCatalogEntry::hasProp().

STR_VECT RDKit::Dict::keys ( ) const
inline

Returns the set of keys in the dictionary.

Returns
a STR_VECT

Definition at line 102 of file Dict.h.

Referenced by RDKit::RDProps::getPropList(), RDKit::FilterCatalogEntry::getPropList(), and RDKit::FilterCatalogEntry::hasFilterMatch().

Dict& RDKit::Dict::operator= ( const Dict other)
inline

Definition at line 66 of file Dict.h.

References RDKit::copy_rdvalue(), and RDKit::Dict::Pair::val.

void RDKit::Dict::reset ( )
inline

Clears all keys (and values) from the dictionary.

Definition at line 264 of file Dict.h.

References RDKit::RDValue::cleanup_rdvalue(), and RDKit::Dict::Pair::val.

Referenced by RDKit::RDProps::clear(), RDKit::RWMol::clear(), RDKit::FilterCatalogEntry::hasFilterMatch(), and ~Dict().

template<typename T >
void RDKit::Dict::setPODVal ( const std::string &  what,
val 
)
inline
template<typename T >
void RDKit::Dict::setVal ( const std::string &  what,
T &  val 
)
inline

Sets the value associated with a key.

Parameters
whatthe key to set
valthe value to store

Notes:

  • If val is a const char *, it will be converted to a std::string for storage.
  • If the dictionary already contains the key what, the value will be replaced.

Definition at line 186 of file Dict.h.

References RDKit::RDValue::cleanup_rdvalue(), RDKit::Dict::Pair::key, RDKit::Dict::Pair::Pair(), and RDKit::Dict::Pair::val.

Referenced by RDKit::RWMol::clear(), RDKit::RDProps::clearComputedProps(), RDKit::RDProps::clearProp(), RDKit::FilterCatalogEntry::hasFilterMatch(), RDKit::MolCatalogEntry::setProp(), RDKit::RDProps::setProp(), RDKit::FragCatalogEntry::setProp(), RDKit::FilterCatalogEntry::setProp(), and setVal().

void RDKit::Dict::setVal ( const std::string &  what,
bool  val 
)
inline

Definition at line 211 of file Dict.h.

References setPODVal().

void RDKit::Dict::setVal ( const std::string &  what,
double  val 
)
inline

Definition at line 215 of file Dict.h.

References setPODVal().

void RDKit::Dict::setVal ( const std::string &  what,
float  val 
)
inline

Definition at line 219 of file Dict.h.

References setPODVal().

void RDKit::Dict::setVal ( const std::string &  what,
int  val 
)
inline

Definition at line 223 of file Dict.h.

References setPODVal().

void RDKit::Dict::setVal ( const std::string &  what,
unsigned int  val 
)
inline

Definition at line 227 of file Dict.h.

References setPODVal().

void RDKit::Dict::setVal ( const std::string &  what,
const char *  val 
)
inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 232 of file Dict.h.

References setVal().


The documentation for this class was generated from the following file: