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

#include <FragCatalogEntry.h>

Inheritance diagram for RDKit::FragCatalogEntry:
RDCatalog::CatalogEntry

Public Member Functions

 FragCatalogEntry ()
 
 FragCatalogEntry (const ROMol *omol, const PATH_TYPE &path, const MatchVectType &aidToFid)
 
 FragCatalogEntry (const std::string &pickle)
 
 ~FragCatalogEntry ()
 
std::string getDescription () const
 returns a text description of this entry More...
 
void setDescription (const std::string &val)
 
void setDescription (const FragCatParams *params)
 
bool match (const FragCatalogEntry *other, double tol) const
 
Subgraphs::DiscrimTuple getDiscrims () const
 
unsigned int getOrder () const
 
const INT_INT_VECT_MAPgetFuncGroupMap () const
 
std::string getSmarts ()
 
template<typename T >
void setProp (const char *key, T &val) const
 
template<typename T >
void setProp (const std::string &key, T &val) const
 
void setProp (const char *key, int val) const
 
void setProp (const std::string &key, int val) const
 
void setProp (const char *key, float val) const
 
void setProp (const std::string &key, float val) const
 
void setProp (const std::string &key, std::string &val) const
 
template<typename T >
void getProp (const char *key, T &res) const
 
template<typename T >
void getProp (const std::string &key, T &res) const
 
bool hasProp (const char *key) const
 
bool hasProp (const std::string &key) const
 
void clearProp (const char *key) const
 
void clearProp (const std::string &key) const
 
void toStream (std::ostream &ss) const
 serializes (pickles) to a stream More...
 
std::string Serialize () const
 returns a string with a serialized (pickled) representation More...
 
void initFromStream (std::istream &ss)
 initializes from a stream pickle More...
 
void initFromString (const std::string &text)
 initializes from a string pickle More...
 
- Public Member Functions inherited from RDCatalog::CatalogEntry
virtual ~CatalogEntry ()=0
 
void setBitId (int bid)
 sets our bit Id More...
 
int getBitId () const
 returns our bit Id More...
 

Detailed Description

Definition at line 26 of file FragCatalogEntry.h.

Constructor & Destructor Documentation

RDKit::FragCatalogEntry::FragCatalogEntry ( )
inline
RDKit::FragCatalogEntry::FragCatalogEntry ( const ROMol omol,
const PATH_TYPE path,
const MatchVectType aidToFid 
)
RDKit::FragCatalogEntry::FragCatalogEntry ( const std::string &  pickle)
RDKit::FragCatalogEntry::~FragCatalogEntry ( )
inline

Definition at line 37 of file FragCatalogEntry.h.

Member Function Documentation

void RDKit::FragCatalogEntry::clearProp ( const char *  key) const
inline

Definition at line 108 of file FragCatalogEntry.h.

References RDKit::Dict::clearVal().

void RDKit::FragCatalogEntry::clearProp ( const std::string &  key) const
inline

Definition at line 110 of file FragCatalogEntry.h.

References clearProp(), initFromStream(), initFromString(), Serialize(), and toStream().

Referenced by clearProp().

std::string RDKit::FragCatalogEntry::getDescription ( ) const
inlinevirtual

returns a text description of this entry

Implements RDCatalog::CatalogEntry.

Definition at line 46 of file FragCatalogEntry.h.

Subgraphs::DiscrimTuple RDKit::FragCatalogEntry::getDiscrims ( ) const

Referenced by setDescription().

const INT_INT_VECT_MAP& RDKit::FragCatalogEntry::getFuncGroupMap ( ) const
inline

Definition at line 61 of file FragCatalogEntry.h.

unsigned int RDKit::FragCatalogEntry::getOrder ( ) const
inline

Definition at line 59 of file FragCatalogEntry.h.

References RDKit::ROMol::getNumBonds().

template<typename T >
void RDKit::FragCatalogEntry::getProp ( const char *  key,
T &  res 
) const
inline

Definition at line 94 of file FragCatalogEntry.h.

References RDKit::Dict::getVal().

Referenced by getProp().

template<typename T >
void RDKit::FragCatalogEntry::getProp ( const std::string &  key,
T &  res 
) const
inline

Definition at line 98 of file FragCatalogEntry.h.

References getProp().

std::string RDKit::FragCatalogEntry::getSmarts ( )
inline

Definition at line 64 of file FragCatalogEntry.h.

bool RDKit::FragCatalogEntry::hasProp ( const char *  key) const
inline

Definition at line 102 of file FragCatalogEntry.h.

References RDKit::Dict::hasVal().

bool RDKit::FragCatalogEntry::hasProp ( const std::string &  key) const
inline

Definition at line 106 of file FragCatalogEntry.h.

References hasProp().

Referenced by hasProp().

void RDKit::FragCatalogEntry::initFromStream ( std::istream &  ss)
virtual

initializes from a stream pickle

Implements RDCatalog::CatalogEntry.

Referenced by clearProp().

void RDKit::FragCatalogEntry::initFromString ( const std::string &  text)
virtual

initializes from a string pickle

Implements RDCatalog::CatalogEntry.

Referenced by clearProp().

bool RDKit::FragCatalogEntry::match ( const FragCatalogEntry other,
double  tol 
) const

Referenced by setDescription().

std::string RDKit::FragCatalogEntry::Serialize ( ) const
virtual

returns a string with a serialized (pickled) representation

Implements RDCatalog::CatalogEntry.

Referenced by clearProp().

void RDKit::FragCatalogEntry::setDescription ( const std::string &  val)
inline

Definition at line 48 of file FragCatalogEntry.h.

References getDiscrims(), and match().

void RDKit::FragCatalogEntry::setDescription ( const FragCatParams params)
template<typename T >
void RDKit::FragCatalogEntry::setProp ( const char *  key,
T &  val 
) const
inline

Definition at line 68 of file FragCatalogEntry.h.

References RDKit::Dict::setVal().

Referenced by setProp().

template<typename T >
void RDKit::FragCatalogEntry::setProp ( const std::string &  key,
T &  val 
) const
inline

Definition at line 73 of file FragCatalogEntry.h.

References setProp().

void RDKit::FragCatalogEntry::setProp ( const char *  key,
int  val 
) const
inline

Definition at line 77 of file FragCatalogEntry.h.

References RDKit::Dict::setVal().

void RDKit::FragCatalogEntry::setProp ( const std::string &  key,
int  val 
) const
inline

Definition at line 79 of file FragCatalogEntry.h.

References setProp().

void RDKit::FragCatalogEntry::setProp ( const char *  key,
float  val 
) const
inline

Definition at line 83 of file FragCatalogEntry.h.

References RDKit::Dict::setVal().

void RDKit::FragCatalogEntry::setProp ( const std::string &  key,
float  val 
) const
inline

Definition at line 85 of file FragCatalogEntry.h.

References setProp().

void RDKit::FragCatalogEntry::setProp ( const std::string &  key,
std::string &  val 
) const
inline

Definition at line 89 of file FragCatalogEntry.h.

References setProp().

void RDKit::FragCatalogEntry::toStream ( std::ostream &  ss) const
virtual

serializes (pickles) to a stream

Implements RDCatalog::CatalogEntry.

Referenced by clearProp().


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