RDKit
Open-source cheminformatics and machine learning.
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Classes | Public Member Functions | List of all members
RDKit::FMCS::RingMatchTableSet Class Reference

#include <RingMatchTableSet.h>

Public Member Functions

 RingMatchTableSet ()
 
void clear ()
 
bool isQueryBondInRing (unsigned bi) const
 
const std::vector< size_t > & getQueryBondRings (unsigned bi) const
 
bool isTargetBondInRing (const ROMol *target, unsigned bi) const
 
const std::vector< size_t > & getTargetBondRings (const ROMol *target, unsigned bi) const
 
bool isEqual (const INT_VECT *r1, const INT_VECT *r2, const ROMol *mol2) const
 
void init (const ROMol *query)
 
void addTargetBondRingsIndeces (const ROMol *mol2)
 
void computeRingMatchTable (const ROMol *query, const ROMol *targetMolecule, const MCSParameters &parameters)
 

Detailed Description

Definition at line 18 of file RingMatchTableSet.h.

Constructor & Destructor Documentation

◆ RingMatchTableSet()

RDKit::FMCS::RingMatchTableSet::RingMatchTableSet ( )
inline

Definition at line 72 of file RingMatchTableSet.h.

Member Function Documentation

◆ addTargetBondRingsIndeces()

void RDKit::FMCS::RingMatchTableSet::addTargetBondRingsIndeces ( const ROMol *  mol2)
inline

Definition at line 136 of file RingMatchTableSet.h.

References RDKit::RingInfo::bondRings(), RDKit::ROMol::getNumBonds(), and RDKit::ROMol::getRingInfo().

◆ clear()

void RDKit::FMCS::RingMatchTableSet::clear ( )
inline

Definition at line 74 of file RingMatchTableSet.h.

◆ computeRingMatchTable()

void RDKit::FMCS::RingMatchTableSet::computeRingMatchTable ( const ROMol *  query,
const ROMol *  targetMolecule,
const MCSParameters &  parameters 
)
inline

Definition at line 151 of file RingMatchTableSet.h.

References RDKit::MCSParameters::AtomCompareParameters, RDKit::MCSParameters::AtomTyper, RDKit::MCSParameters::BondCompareParameters, RDKit::RingInfo::bondRings(), RDKit::MCSParameters::BondTyper, RDKit::MCSParameters::CompareFunctionsUserData, RDKit::MCSBondCompareParameters::CompleteRingsOnly, RDKit::ROMol::getRingInfo(), and RDKit::MCSBondCompareParameters::RingMatchesRingOnly.

◆ getQueryBondRings()

const std::vector< size_t > & RDKit::FMCS::RingMatchTableSet::getQueryBondRings ( unsigned  bi) const
inline

Definition at line 86 of file RingMatchTableSet.h.

◆ getTargetBondRings()

const std::vector< size_t > & RDKit::FMCS::RingMatchTableSet::getTargetBondRings ( const ROMol *  target,
unsigned  bi 
) const
inline

Definition at line 98 of file RingMatchTableSet.h.

◆ init()

void RDKit::FMCS::RingMatchTableSet::init ( const ROMol *  query)
inline

Definition at line 115 of file RingMatchTableSet.h.

References RDKit::RingInfo::bondRings(), RDKit::ROMol::getNumBonds(), and RDKit::ROMol::getRingInfo().

◆ isEqual()

bool RDKit::FMCS::RingMatchTableSet::isEqual ( const INT_VECT *  r1,
const INT_VECT *  r2,
const ROMol *  mol2 
) const
inline

Definition at line 108 of file RingMatchTableSet.h.

◆ isQueryBondInRing()

bool RDKit::FMCS::RingMatchTableSet::isQueryBondInRing ( unsigned  bi) const
inline

Definition at line 83 of file RingMatchTableSet.h.

◆ isTargetBondInRing()

bool RDKit::FMCS::RingMatchTableSet::isTargetBondInRing ( const ROMol *  target,
unsigned  bi 
) const
inline

Definition at line 90 of file RingMatchTableSet.h.

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