RDKit
Open-source cheminformatics and machine learning.
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. More...
 
std::vector< MatchVectTypesubstructOf (const ROMol &mol, const SubstructMatchParameters &params=SubstructMatchParameters(), std::vector< ROMOL_SPTR > *matchingTautomers=nullptr) const
 
bool isSubstructOf (const ROMol &mol, const SubstructMatchParameters &params=SubstructMatchParameters())
 
ExplicitBitVectpatternFingerprintTemplate (unsigned int fpSize=2048U) const
 
const ROMolgetTemplateMolecule () const
 
const std::vector< ROMOL_SPTRgetTautomers () const
 
const std::vector< size_t > getModifiedAtoms () const
 
const std::vector< size_t > getModifiedBonds () const
 

Static Public Member Functions

static TautomerQueryfromMol (const ROMol &molecule, const std::string &tautomerTransformFile=std::string())
 
static ExplicitBitVectpatternFingerprintTarget (const ROMol &target, unsigned int fpSize=2048U)
 

Friends

class TautomerQueryMatcher
 

Detailed Description

Definition at line 25 of file TautomerQuery.h.

Constructor & Destructor Documentation

◆ TautomerQuery() [1/2]

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

◆ TautomerQuery() [2/2]

RDKit::TautomerQuery::TautomerQuery ( const TautomerQuery other)
inline

Copy constructor performs a deep copy.

Definition at line 47 of file TautomerQuery.h.

References PRECONDITION.

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 90 of file TautomerQuery.h.

◆ getModifiedBonds()

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

Definition at line 92 of file TautomerQuery.h.

◆ getTautomers()

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

Definition at line 88 of file TautomerQuery.h.

◆ getTemplateMolecule()

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

Definition at line 86 of file TautomerQuery.h.

◆ 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

◆ substructOf()

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

Friends And Related Function Documentation

◆ TautomerQueryMatcher

friend class TautomerQueryMatcher
friend

Definition at line 94 of file TautomerQuery.h.


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