RDKit
Open-source cheminformatics and machine learning.
RDKit::SubstructMatchParameters Struct Reference

#include <SubstructMatch.h>

Public Member Functions

 SubstructMatchParameters ()
 

Public Attributes

bool useChirality = false
 
bool useEnhancedStereo = false
 
bool aromaticMatchesConjugated = false
 
bool useQueryQueryMatches = false
 
bool recursionPossible = true
 Allow recursive queries. More...
 
bool uniquify = true
 uniquify (by atom index) match results More...
 
unsigned int maxMatches = 1000
 maximum number of matches to return More...
 
int numThreads = 1
 
std::function< bool(const ROMol &mol, const std::vector< unsigned int > &match)> extraFinalCheck
 

Detailed Description

Definition at line 29 of file SubstructMatch.h.

Constructor & Destructor Documentation

◆ SubstructMatchParameters()

RDKit::SubstructMatchParameters::SubstructMatchParameters ( )
inline

Definition at line 51 of file SubstructMatch.h.

Member Data Documentation

◆ aromaticMatchesConjugated

bool RDKit::SubstructMatchParameters::aromaticMatchesConjugated = false

Aromatic and conjugated bonds match each other

Definition at line 34 of file SubstructMatch.h.

◆ extraFinalCheck

std::function<bool(const ROMol &mol, const std::vector<unsigned int> &match)> RDKit::SubstructMatchParameters::extraFinalCheck

a function to be called at the end to validate a match

Definition at line 48 of file SubstructMatch.h.

◆ maxMatches

unsigned int RDKit::SubstructMatchParameters::maxMatches = 1000

maximum number of matches to return

Definition at line 40 of file SubstructMatch.h.

Referenced by RDKit::SubstructMatch().

◆ numThreads

int RDKit::SubstructMatchParameters::numThreads = 1

number of threads to use when multi-threading is possible. 0 selects the number of concurrent threads supported by the hardware negative values are added to the number of concurrent threads supported by the hardware

Definition at line 41 of file SubstructMatch.h.

Referenced by RDKit::SubstructMatch().

◆ recursionPossible

bool RDKit::SubstructMatchParameters::recursionPossible = true

Allow recursive queries.

Definition at line 38 of file SubstructMatch.h.

Referenced by RDKit::SubstructMatch().

◆ uniquify

bool RDKit::SubstructMatchParameters::uniquify = true

uniquify (by atom index) match results

Definition at line 39 of file SubstructMatch.h.

Referenced by RDKit::SubstructMatch().

◆ useChirality

bool RDKit::SubstructMatchParameters::useChirality = false

Use chirality in determining whether or not atoms/bonds match

Definition at line 30 of file SubstructMatch.h.

Referenced by RDKit::SubstructMatch().

◆ useEnhancedStereo

bool RDKit::SubstructMatchParameters::useEnhancedStereo = false

Use enhanced stereochemistry in determining whether atoms/bonds match

Definition at line 32 of file SubstructMatch.h.

◆ useQueryQueryMatches

bool RDKit::SubstructMatchParameters::useQueryQueryMatches = false

Consider query-query matches, not just simple matches

Definition at line 36 of file SubstructMatch.h.

Referenced by RDKit::SubstructMatch().


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