RDKit::FragCatalogEntry Class Reference

#include <FragCatalogEntry.h>

Inheritance diagram for RDKit::FragCatalogEntry:

List of all members.

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
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

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Detailed Description

Definition at line 22 of file FragCatalogEntry.h.

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Constructor & Destructor Documentation

RDKit::FragCatalogEntry::FragCatalogEntry

(

)

[inline]

Definition at line 25 of file FragCatalogEntry.h.

References RDCatalog::CatalogEntry::setBitId().

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 33 of file FragCatalogEntry.h.

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Member Function Documentation

std::string RDKit::FragCatalogEntry::getDescription

(

)

const [inline, virtual]

returns a text description of this entry

Implements RDCatalog::CatalogEntry.

Definition at line 44 of file FragCatalogEntry.h.

void RDKit::FragCatalogEntry::setDescription

(

std::string

val

)

[inline]

Definition at line 46 of file FragCatalogEntry.h.

void RDKit::FragCatalogEntry::setDescription

(

const FragCatParams *

params

)

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

DiscrimTuple RDKit::FragCatalogEntry::getDiscrims

(

)

const

unsigned int RDKit::FragCatalogEntry::getOrder

(

)

const [inline]

Definition at line 57 of file FragCatalogEntry.h.

References RDKit::ROMol::getNumBonds().

const INT_INT_VECT_MAP& RDKit::FragCatalogEntry::getFuncGroupMap

(

)

const [inline]

Definition at line 61 of file FragCatalogEntry.h.

std::string RDKit::FragCatalogEntry::getSmarts

(

)

[inline]

Definition at line 66 of file FragCatalogEntry.h.

template<typename T>

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

Definition at line 69 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 81 of file FragCatalogEntry.h.

References setProp().

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

Definition at line 85 of file FragCatalogEntry.h.

References RDKit::Dict::setVal().

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

Definition at line 89 of file FragCatalogEntry.h.

References setProp().

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

Definition at line 93 of file FragCatalogEntry.h.

References setProp().

template<typename T>

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

Definition at line 98 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 102 of file FragCatalogEntry.h.

References getProp().

bool RDKit::FragCatalogEntry::hasProp

(

const char *

key

)

const [inline]

Definition at line 106 of file FragCatalogEntry.h.

References RDKit::Dict::hasVal().

Referenced by hasProp().

bool RDKit::FragCatalogEntry::hasProp

(

const std::string

key

)

const [inline]

Definition at line 110 of file FragCatalogEntry.h.

References hasProp().

void RDKit::FragCatalogEntry::clearProp

(

const char *

key

)

const [inline]

Definition at line 114 of file FragCatalogEntry.h.

References RDKit::Dict::clearVal().

Referenced by clearProp().

void RDKit::FragCatalogEntry::clearProp

(

const std::string

key

)

const [inline]

Definition at line 118 of file FragCatalogEntry.h.

References clearProp().

void RDKit::FragCatalogEntry::toStream

(

std::ostream &

ss

)

const [virtual]

serializes (pickles) to a stream

Implements RDCatalog::CatalogEntry.

std::string RDKit::FragCatalogEntry::Serialize

(

)

const [virtual]

returns a string with a serialized (pickled) representation

Implements RDCatalog::CatalogEntry.

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.

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

• FragCatalogEntry.h

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