RDKit::TautomerQuery Class Reference

#include <TautomerQuery.h>

Public Member Functions
	TautomerQuery (std::vector< ROMOL_SPTR > tautomers, const ROMol *const templateMolecule, std::vector< size_t > modifiedAtoms, std::vector< size_t > modifiedBonds)
	TautomerQuery (const TautomerQuery &other)
	Copy constructor performs a deep copy.
	TautomerQuery (const std::string &pickle)
std::vector< MatchVectType >	substructOf (const ROMol &mol, const SubstructMatchParameters &params=SubstructMatchParameters(), std::vector< ROMOL_SPTR > *matchingTautomers=nullptr) const
bool	isSubstructOf (const ROMol &mol, const SubstructMatchParameters &params=SubstructMatchParameters())
ExplicitBitVect *	patternFingerprintTemplate (unsigned int fpSize=2048U) const
const ROMol &	getTemplateMolecule () const
const std::vector< ROMOL_SPTR >	getTautomers () const
const std::vector< size_t >	getModifiedAtoms () const
const std::vector< size_t >	getModifiedBonds () 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

Static Public Member Functions
static TautomerQuery *	fromMol (const ROMol &molecule, const std::string &tautomerTransformFile=std::string())
static ExplicitBitVect *	patternFingerprintTarget (const ROMol &target, unsigned int fpSize=2048U)

Friends
class	TautomerQueryMatcher

Detailed Description

Definition at line 36 of file TautomerQuery.h.

Constructor & Destructor Documentation

TautomerQuery() [1/3]

RDKit::TautomerQuery::TautomerQuery	(	std::vector< ROMOL_SPTR >	tautomers,
		const ROMol *const	templateMolecule,
		std::vector< size_t >	modifiedAtoms,
		std::vector< size_t >	modifiedBonds
	)

TautomerQuery() [2/3]

RDKit::TautomerQuery::TautomerQuery ( const TautomerQuery &  other )

inline

Copy constructor performs a deep copy.

Definition at line 58 of file TautomerQuery.h.

References PRECONDITION.

TautomerQuery() [3/3]

RDKit::TautomerQuery::TautomerQuery ( const std::string &  pickle )

inline

Definition at line 71 of file TautomerQuery.h.

Member Function Documentation

fromMol()

static TautomerQuery * RDKit::TautomerQuery::fromMol ( const ROMol &  molecule, const std::string &  tautomerTransformFile = std::string()  )

static

getModifiedAtoms()

const std::vector< size_t > RDKit::TautomerQuery::getModifiedAtoms ( ) const

inline

Definition at line 103 of file TautomerQuery.h.

getModifiedBonds()

const std::vector< size_t > RDKit::TautomerQuery::getModifiedBonds ( ) const

inline

Definition at line 105 of file TautomerQuery.h.

getTautomers()

const std::vector< ROMOL_SPTR > RDKit::TautomerQuery::getTautomers ( ) const

inline

Definition at line 101 of file TautomerQuery.h.

getTemplateMolecule()

const ROMol & RDKit::TautomerQuery::getTemplateMolecule ( ) const

inline

Definition at line 99 of file TautomerQuery.h.

initFromStream()

void RDKit::TautomerQuery::initFromStream

(

std::istream &

ss

)

initializes from a stream pickle

initFromString()

void RDKit::TautomerQuery::initFromString

(

const std::string &

text

)

initializes from a string pickle

isSubstructOf()

bool RDKit::TautomerQuery::isSubstructOf	(	const ROMol &	mol,
		const SubstructMatchParameters &	params = SubstructMatchParameters()
	)

patternFingerprintTarget()

static ExplicitBitVect * RDKit::TautomerQuery::patternFingerprintTarget ( const ROMol &  target, unsigned int  fpSize = 2048U  )

static

patternFingerprintTemplate()

ExplicitBitVect * RDKit::TautomerQuery::patternFingerprintTemplate

(

unsigned int

fpSize = 2048U

)

const

serialize()

std::string RDKit::TautomerQuery::serialize

(

)

const

returns a string with a serialized (pickled) representation

substructOf()

std::vector< MatchVectType > RDKit::TautomerQuery::substructOf	(	const ROMol &	mol,
		const SubstructMatchParameters &	params = SubstructMatchParameters(),
		std::vector< ROMOL_SPTR > *	matchingTautomers = nullptr
	)		const

toStream()

void RDKit::TautomerQuery::toStream

(

std::ostream &

ss

)

const

serializes (pickles) to a stream

Friends And Related Symbol Documentation

TautomerQueryMatcher

friend class TautomerQueryMatcher

friend

Definition at line 116 of file TautomerQuery.h.

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

• TautomerQuery.h