RDKit
Open-source cheminformatics and machine learning.
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RDKit::SmartsMatcher Class Reference

#include <FilterMatchers.h>

Inheritance diagram for RDKit::SmartsMatcher:
RDKit::FilterMatcherBase

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_SPTRgetPattern () 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< FilterMatcherBasecopy () 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< FilterMatcherBaseClone () 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.

◆ 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)

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.

◆ getMatches()

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

getMatches

Match the filter against a molecule

Parameters
molreadonly const molecule being searched
matchesoutput 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
molreadonly 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.


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