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RDKit
Open-source cheminformatics and machine learning.
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#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 |
Definition at line 33 of file SubstructMatch.h.
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inline |
Definition at line 55 of file SubstructMatch.h.
bool RDKit::SubstructMatchParameters::aromaticMatchesConjugated = false |
Aromatic and conjugated bonds match each other
Definition at line 38 of file SubstructMatch.h.
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 52 of file SubstructMatch.h.
unsigned int RDKit::SubstructMatchParameters::maxMatches = 1000 |
maximum number of matches to return
Definition at line 44 of file SubstructMatch.h.
Referenced by RDKit::SubstructMatch().
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 45 of file SubstructMatch.h.
Referenced by RDKit::SubstructMatch().
bool RDKit::SubstructMatchParameters::recursionPossible = true |
Allow recursive queries.
Definition at line 42 of file SubstructMatch.h.
Referenced by RDKit::SubstructLibrary::countMatches(), RDKit::SubstructLibrary::getMatches(), RDKit::SubstructLibrary::hasMatch(), and RDKit::SubstructMatch().
bool RDKit::SubstructMatchParameters::uniquify = true |
uniquify (by atom index) match results
Definition at line 43 of file SubstructMatch.h.
Referenced by RDKit::SubstructMatch().
bool RDKit::SubstructMatchParameters::useChirality = false |
Use chirality in determining whether or not atoms/bonds match
Definition at line 34 of file SubstructMatch.h.
Referenced by RDKit::SubstructLibrary::countMatches(), RDKit::SubstructLibrary::getMatches(), RDKit::SubstructLibrary::hasMatch(), RDKit::RGroupDecompositionParameters::RGroupDecompositionParameters(), and RDKit::SubstructMatch().
bool RDKit::SubstructMatchParameters::useEnhancedStereo = false |
Use enhanced stereochemistry in determining whether atoms/bonds match
Definition at line 36 of file SubstructMatch.h.
bool RDKit::SubstructMatchParameters::useQueryQueryMatches = false |
Consider query-query matches, not just simple matches
Definition at line 40 of file SubstructMatch.h.
Referenced by RDKit::SubstructLibrary::countMatches(), RDKit::SubstructLibrary::getMatches(), RDKit::SubstructLibrary::hasMatch(), and RDKit::SubstructMatch().