RDKit
Open-source cheminformatics and machine learning.
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Public Member Functions | List of all members
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 () override
 
std::string getDescription () const override
 returns a text description of this entry
 
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_MAP & getFuncGroupMap () 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 override
 serializes (pickles) to a stream
 
std::string Serialize () const override
 returns a string with a serialized (pickled) representation
 
void initFromStream (std::istream &ss) override
 initializes from a stream pickle
 
void initFromString (const std::string &text) override
 initializes from a string pickle
 
- Public Member Functions inherited from RDCatalog::CatalogEntry
virtual ~CatalogEntry ()=0
 
void setBitId (int bid)
 sets our bit Id
 
int getBitId () const
 returns our bit Id
 

Detailed Description

Definition at line 27 of file FragCatalogEntry.h.

Constructor & Destructor Documentation

◆ FragCatalogEntry() [1/3]

RDKit::FragCatalogEntry::FragCatalogEntry ( )
inline

Definition at line 30 of file FragCatalogEntry.h.

◆ FragCatalogEntry() [2/3]

RDKit::FragCatalogEntry::FragCatalogEntry ( const ROMol *  omol,
const PATH_TYPE &  path,
const MatchVectType &  aidToFid 
)

◆ FragCatalogEntry() [3/3]

RDKit::FragCatalogEntry::FragCatalogEntry ( const std::string &  pickle)

◆ ~FragCatalogEntry()

RDKit::FragCatalogEntry::~FragCatalogEntry ( )
inlineoverride

Definition at line 39 of file FragCatalogEntry.h.

Member Function Documentation

◆ clearProp() [1/2]

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

Definition at line 112 of file FragCatalogEntry.h.

◆ clearProp() [2/2]

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

Definition at line 114 of file FragCatalogEntry.h.

References clearProp().

Referenced by clearProp().

◆ getDescription()

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

returns a text description of this entry

Implements RDCatalog::CatalogEntry.

Definition at line 48 of file FragCatalogEntry.h.

◆ getDiscrims()

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

◆ getFuncGroupMap()

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

Definition at line 63 of file FragCatalogEntry.h.

◆ getOrder()

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

Definition at line 61 of file FragCatalogEntry.h.

◆ getProp() [1/2]

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

Definition at line 96 of file FragCatalogEntry.h.

◆ getProp() [2/2]

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

Definition at line 100 of file FragCatalogEntry.h.

◆ getSmarts()

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

Definition at line 66 of file FragCatalogEntry.h.

◆ hasProp() [1/2]

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

Definition at line 104 of file FragCatalogEntry.h.

◆ hasProp() [2/2]

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

Definition at line 110 of file FragCatalogEntry.h.

References hasProp().

Referenced by hasProp().

◆ initFromStream()

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

initializes from a stream pickle

Implements RDCatalog::CatalogEntry.

◆ initFromString()

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

initializes from a string pickle

Implements RDCatalog::CatalogEntry.

◆ match()

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

◆ Serialize()

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

returns a string with a serialized (pickled) representation

Implements RDCatalog::CatalogEntry.

◆ setDescription() [1/2]

void RDKit::FragCatalogEntry::setDescription ( const FragCatParams *  params)

◆ setDescription() [2/2]

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

Definition at line 50 of file FragCatalogEntry.h.

◆ setProp() [1/7]

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

Definition at line 85 of file FragCatalogEntry.h.

◆ setProp() [2/7]

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

Definition at line 79 of file FragCatalogEntry.h.

◆ setProp() [3/7]

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

Definition at line 70 of file FragCatalogEntry.h.

◆ setProp() [4/7]

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

Definition at line 87 of file FragCatalogEntry.h.

◆ setProp() [5/7]

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

Definition at line 81 of file FragCatalogEntry.h.

◆ setProp() [6/7]

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

Definition at line 91 of file FragCatalogEntry.h.

◆ setProp() [7/7]

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

Definition at line 75 of file FragCatalogEntry.h.

◆ toStream()

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

serializes (pickles) to a stream

Implements RDCatalog::CatalogEntry.

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