#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 ()
std::string	getDescription () const
	returns a text description of this entry
void	setDescription (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
	serializes (pickles) to a stream
std::string	Serialize () const
	returns a string with a serialized (pickled) representation
void	initFromStream (std::istream &ss)
	initializes from a stream pickle
void	initFromString (const std::string &text)
	initializes from a string pickle

Detailed Description

Definition at line 22 of file FragCatalogEntry.h.

Constructor & Destructor Documentation

RDKit::FragCatalogEntry::FragCatalogEntry ( ) [inline]

Definition at line 23 of file FragCatalogEntry.h.

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 31 of file FragCatalogEntry.h.

Member Function Documentation

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

Definition at line 112 of file FragCatalogEntry.h.

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

Definition at line 116 of file FragCatalogEntry.h.

std::string RDKit::FragCatalogEntry::getDescription ( ) const [inline, virtual]

returns a text description of this entry

Implements RDCatalog::CatalogEntry.

Definition at line 42 of file FragCatalogEntry.h.

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

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

Definition at line 59 of file FragCatalogEntry.h.

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

Definition at line 55 of file FragCatalogEntry.h.

template<typename T >

void RDKit::FragCatalogEntry::getProp	(	const char *	key,
		T &	res
	)			const `[inline]`

Definition at line 96 of file FragCatalogEntry.h.

References setProp().

template<typename T >

void RDKit::FragCatalogEntry::getProp	(	const std::string	key,
		T &	res
	)			const `[inline]`

Definition at line 100 of file FragCatalogEntry.h.

References RDKit::Dict::getVal().

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

Definition at line 64 of file FragCatalogEntry.h.

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

Definition at line 108 of file FragCatalogEntry.h.

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

Definition at line 104 of file FragCatalogEntry.h.

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

initializes from a stream pickle

Implements RDCatalog::CatalogEntry.

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

initializes from a string pickle

Implements RDCatalog::CatalogEntry.

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

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

returns a string with a serialized (pickled) representation

Implements RDCatalog::CatalogEntry.

void RDKit::FragCatalogEntry::setDescription ( std::string val ) [inline]

Definition at line 44 of file FragCatalogEntry.h.

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

template<typename T >

void RDKit::FragCatalogEntry::setProp	(	const char *	key,
		T &	val
	)			const `[inline]`

Definition at line 67 of file FragCatalogEntry.h.

Referenced by getProp().

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

Definition at line 83 of file FragCatalogEntry.h.

void RDKit::FragCatalogEntry::setProp	(	const std::string	key,
		float	val
	)			const `[inline]`

Definition at line 87 of file FragCatalogEntry.h.

void RDKit::FragCatalogEntry::setProp	(	const std::string	key,
		int	val
	)			const `[inline]`

Definition at line 79 of file FragCatalogEntry.h.

template<typename T >

void RDKit::FragCatalogEntry::setProp	(	const std::string	key,
		T &	val
	)			const `[inline]`

Definition at line 71 of file FragCatalogEntry.h.

References RDKit::Dict::setVal().

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

Definition at line 75 of file FragCatalogEntry.h.

void RDKit::FragCatalogEntry::setProp	(	const std::string	key,
		std::string	val
	)			const `[inline]`

Definition at line 91 of file FragCatalogEntry.h.

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

serializes (pickles) to a stream

Implements RDCatalog::CatalogEntry.

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

FragCatalogEntry.h

RDKit::FragCatalogEntry Class Reference

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation