RDKit
Open-source cheminformatics and machine learning.
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 17 of file RingMatchTableSet.h.

Constructor & Destructor Documentation

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

Definition at line 65 of file RingMatchTableSet.h.

Member Function Documentation

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

Definition at line 67 of file RingMatchTableSet.h.

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

Definition at line 77 of file RingMatchTableSet.h.

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

Definition at line 87 of file RingMatchTableSet.h.

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

Definition at line 95 of file RingMatchTableSet.h.

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

Definition at line 74 of file RingMatchTableSet.h.

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

Definition at line 81 of file RingMatchTableSet.h.


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