RDKit::SmartsMatcher Class Reference

#include <FilterMatchers.h>

Inheritance diagram for RDKit::SmartsMatcher:

Public Member Functions
	SmartsMatcher (const std::string &name=SMARTS_MATCH_NAME_DEFAULT)
	Construct a SmartsMatcher.
	SmartsMatcher (const ROMol &pattern, unsigned int minCount=1, unsigned int maxCount=UINT_MAX)
	Construct a SmartsMatcher from a query molecule.
	SmartsMatcher (const std::string &name, const ROMol &pattern, unsigned int minCount=1, unsigned int maxCount=UINT_MAX)
	Construct a SmartsMatcher.
	SmartsMatcher (const std::string &name, const std::string &smarts, unsigned int minCount=1, unsigned int maxCount=UINT_MAX)
	Construct a SmartsMatcher from a smarts pattern.
	SmartsMatcher (const std::string &name, ROMOL_SPTR onPattern, unsigned int minCount=1, unsigned int maxCount=UINT_MAX)
	Construct a SmartsMatcher from a shared_ptr.
	SmartsMatcher (const SmartsMatcher &rhs)
bool	isValid () const override
	Returns True if the Smarts pattern is valid.
const ROMOL_SPTR &	getPattern () const
	Return the shared_ptr to the underlying query molecule.
void	setPattern (const std::string &smarts)
	Set the smarts pattern for the matcher.
void	setPattern (const ROMol &mol)
	Set the query molecule for the matcher.
void	setPattern (const ROMOL_SPTR &pat)
	Set the shared query molecule for the matcher.
unsigned int	getMinCount () const
	Get the minimum match count for the pattern to be true.
void	setMinCount (unsigned int val)
	Set the minimum match count for the pattern to be true.
unsigned int	getMaxCount () const
	Get the maximum match count for the pattern to be true.
void	setMaxCount (unsigned int val)
	Set the maximum match count for the pattern to be true.
bool	getMatches (const ROMol &mol, std::vector< FilterMatch > &matchVect) const override
	getMatches
bool	hasMatch (const ROMol &mol) const override
	hasMatches
boost::shared_ptr< FilterMatcherBase >	copy () const override
Public Member Functions inherited from RDKit::FilterMatcherBase
	FilterMatcherBase (std::string name=DEFAULT_FILTERMATCHERBASE_NAME)
	FilterMatcherBase (const FilterMatcherBase &rhs)
virtual	~FilterMatcherBase ()
virtual std::string	getName () const
virtual boost::shared_ptr< FilterMatcherBase >	Clone () const

Detailed Description

Definition at line 244 of file FilterMatchers.h.

Constructor & Destructor Documentation

SmartsMatcher() [1/6]

RDKit::SmartsMatcher::SmartsMatcher ( const std::string & name = SMARTS_MATCH_NAME_DEFAULT )

inline

Construct a SmartsMatcher.

Definition at line 251 of file FilterMatchers.h.

References RDKit::FilterMatcherBase::FilterMatcherBase(), and RDKit::SMARTS_MATCH_NAME_DEFAULT.

Referenced by copy(), and SmartsMatcher().

SmartsMatcher() [2/6]

RDKit::SmartsMatcher::SmartsMatcher	(	const ROMol &	pattern,
		unsigned int	minCount = 1,
		unsigned int	maxCount = UINT_MAX )

Construct a SmartsMatcher from a query molecule.

SmartsMatcher() [3/6]

RDKit::SmartsMatcher::SmartsMatcher	(	const std::string &	name,
		const ROMol &	pattern,
		unsigned int	minCount = 1,
		unsigned int	maxCount = UINT_MAX )

Construct a SmartsMatcher.

SmartsMatcher() [4/6]

RDKit::SmartsMatcher::SmartsMatcher	(	const std::string &	name,
		const std::string &	smarts,
		unsigned int	minCount = 1,
		unsigned int	maxCount = UINT_MAX )

Construct a SmartsMatcher from a smarts pattern.

SmartsMatcher() [5/6]

RDKit::SmartsMatcher::SmartsMatcher	(	const std::string &	name,
		ROMOL_SPTR	onPattern,
		unsigned int	minCount = 1,
		unsigned int	maxCount = UINT_MAX )

Construct a SmartsMatcher from a shared_ptr.

SmartsMatcher() [6/6]

RDKit::SmartsMatcher::SmartsMatcher

(

const SmartsMatcher &

rhs

)

References SmartsMatcher().

Member Function Documentation

copy()

boost::shared_ptr< FilterMatcherBase > RDKit::SmartsMatcher::copy ( ) const

inlineoverridevirtual

copy copies the current FilterMatcherBase into one that can be passed around safely.

Implements RDKit::FilterMatcherBase.

Definition at line 339 of file FilterMatchers.h.

References SmartsMatcher().

getMatches()

bool RDKit::SmartsMatcher::getMatches ( const ROMol & mol, std::vector< FilterMatch > & matchVect ) const

overridevirtual

getMatches

Match the filter against a molecule

Parameters

mol	readonly const molecule being searched
matches	output vector of atom index matches found in the molecule

Implements RDKit::FilterMatcherBase.

getMaxCount()

unsigned int RDKit::SmartsMatcher::getMaxCount ( ) const

inline

Get the maximum match count for the pattern to be true.

Definition at line 332 of file FilterMatchers.h.

getMinCount()

unsigned int RDKit::SmartsMatcher::getMinCount ( ) const

inline

Get the minimum match count for the pattern to be true.

Definition at line 328 of file FilterMatchers.h.

getPattern()

const ROMOL_SPTR & RDKit::SmartsMatcher::getPattern ( ) const

inline

Return the shared_ptr to the underlying query molecule.

Definition at line 319 of file FilterMatchers.h.

hasMatch()

bool RDKit::SmartsMatcher::hasMatch ( const ROMol & mol ) const

overridevirtual

hasMatches

Does the given molecule contain this filter pattern

Parameters

mol	readonly const molecule being searched

Implements RDKit::FilterMatcherBase.

isValid()

bool RDKit::SmartsMatcher::isValid ( ) const

inlineoverridevirtual

Returns True if the Smarts pattern is valid.

Implements RDKit::FilterMatcherBase.

Definition at line 316 of file FilterMatchers.h.

setMaxCount()

void RDKit::SmartsMatcher::setMaxCount ( unsigned int val )

inline

Set the maximum match count for the pattern to be true.

Definition at line 334 of file FilterMatchers.h.

setMinCount()

void RDKit::SmartsMatcher::setMinCount ( unsigned int val )

inline

Set the minimum match count for the pattern to be true.

Definition at line 330 of file FilterMatchers.h.

setPattern() [1/3]

void RDKit::SmartsMatcher::setPattern

(

const ROMol &

mol

)

Set the query molecule for the matcher.

setPattern() [2/3]

void RDKit::SmartsMatcher::setPattern ( const ROMOL_SPTR & pat )

inline

Set the shared query molecule for the matcher.

Definition at line 325 of file FilterMatchers.h.

setPattern() [3/3]

void RDKit::SmartsMatcher::setPattern

(

const std::string &

smarts

)

Set the smarts pattern for the matcher.

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

• FilterMatchers.h