RDKit::FragCatalogEntry Class Reference

#include <FragCatalogEntry.h>

Inheritance diagram for RDKit::FragCatalogEntry:

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.

References RDCatalog::CatalogEntry::setBitId().

Referenced by match().

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.

Referenced by getProp().

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.

References getProp().

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

References FragCatalogEntry().

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.

Referenced by setProp(), setProp(), setProp(), and setProp().

setProp() [4/7]

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

inline

Definition at line 87 of file FragCatalogEntry.h.

References setProp().

setProp() [5/7]

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

inline

Definition at line 81 of file FragCatalogEntry.h.

References setProp().

setProp() [6/7]

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

inline

Definition at line 91 of file FragCatalogEntry.h.

References setProp().

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.

References setProp().

toStream()

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

overridevirtual

serializes (pickles) to a stream

Implements RDCatalog::CatalogEntry.

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

• FragCatalogEntry.h