RDKit::SynthonSpaceSearch::SynthonSpaceShapeSearcher Class Reference

#include <SynthonSpaceShapeSearcher.h>

Inheritance diagram for RDKit::SynthonSpaceSearch::SynthonSpaceShapeSearcher:

Public Member Functions
	SynthonSpaceShapeSearcher ()=delete
	SynthonSpaceShapeSearcher (const ROMol &query, const SynthonSpaceSearchParams &params, SynthonSpace *space)
std::vector< std::unique_ptr< SynthonSpaceHitSet > >	searchFragSet (const std::vector< std::shared_ptr< ROMol > > &fragSet, const SynthonSet &reaction) const override
bool	verifyHit (ROMol &hit, const std::string &rxnId, const std::vector< const std::string * > &synthNames) override
bool	fragMatchedSynthon (const void *frag, const void *synthon, SynthonOverlay &sim) const
bool	hasPrecomputedSims () const
Public Member Functions inherited from RDKit::SynthonSpaceSearch::SynthonSpaceSearcher
	SynthonSpaceSearcher ()=delete
	SynthonSpaceSearcher (const ROMol &query, const SynthonSpaceSearchParams &params, SynthonSpace *space)
	SynthonSpaceSearcher (const SynthonSpaceSearcher &other)=delete
	SynthonSpaceSearcher (SynthonSpaceSearcher &&other)=delete
SynthonSpaceSearcher &	operator= (const SynthonSpaceSearcher &other)=delete
SynthonSpaceSearcher &	operator= (SynthonSpaceSearcher &&other)=delete
virtual	~SynthonSpaceSearcher ()=default
SearchResults	search (ThreadMode threadMode)
void	search (const SearchResultCallback &cb, ThreadMode threadMode)
SearchResults	checkPossibleHits (std::uint64_t startLine, std::uint64_t finishLine)
SynthonSpace *	getSpace () const
const ROMol &	getQuery () const
const SynthonSpaceSearchParams &	getParams () const
std::unique_ptr< ROMol >	buildAndVerifyHit (const SynthonSpaceHitSet *hitset, const std::vector< size_t > &synthNums)

Protected Member Functions
bool	quickVerify (const SynthonSpaceHitSet *hitset, const std::vector< size_t > &synthNums) const override
double	approxSimilarity (const SynthonSpaceHitSet *hitset, const std::vector< size_t > &synthNums) const override
std::unique_ptr< ROMol >	buildHit (const SynthonSpaceHitSet *hitset, const std::vector< size_t > &synthNums, std::vector< const std::string * > &synthNames) const override
Protected Member Functions inherited from RDKit::SynthonSpaceSearch::SynthonSpaceSearcher
void	updateBestHitSoFar (const ROMol &possBest, double sim)
double	getBestSimilaritySoFar () const
void	makeHitsFromToTry (const std::vector< std::pair< const SynthonSpaceHitSet *, std::vector< size_t > > > &toTry, const TimePoint *endTime, std::vector< std::unique_ptr< ROMol > > &results, std::atomic< std::int64_t > &numHitsFound, std::uint64_t &numPossHitsWritten)

Additional Inherited Members
Protected Attributes inherited from RDKit::SynthonSpaceSearch::SynthonSpaceSearcher
FragSetUniquifyMode	d_fragSetUniquifyMode {FragSetUniquifyMode::BySmiles}

Detailed Description

Definition at line 54 of file SynthonSpaceShapeSearcher.h.

Constructor & Destructor Documentation

SynthonSpaceShapeSearcher() [1/2]

RDKit::SynthonSpaceSearch::SynthonSpaceShapeSearcher::SynthonSpaceShapeSearcher ( )

delete

SynthonSpaceShapeSearcher() [2/2]

RDKit::SynthonSpaceSearch::SynthonSpaceShapeSearcher::SynthonSpaceShapeSearcher	(	const ROMol &	query,
		const SynthonSpaceSearchParams &	params,
		SynthonSpace *	space )

Member Function Documentation

approxSimilarity()

double RDKit::SynthonSpaceSearch::SynthonSpaceShapeSearcher::approxSimilarity ( const SynthonSpaceHitSet * hitset, const std::vector< size_t > & synthNums ) const

overrideprotectedvirtual

Implements RDKit::SynthonSpaceSearch::SynthonSpaceSearcher.

buildHit()

std::unique_ptr< ROMol > RDKit::SynthonSpaceSearch::SynthonSpaceShapeSearcher::buildHit ( const SynthonSpaceHitSet * hitset, const std::vector< size_t > & synthNums, std::vector< const std::string * > & synthNames ) const

overrideprotectedvirtual

Reimplemented from RDKit::SynthonSpaceSearch::SynthonSpaceSearcher.

fragMatchedSynthon()

bool RDKit::SynthonSpaceSearch::SynthonSpaceShapeSearcher::fragMatchedSynthon	(	const void *	frag,
		const void *	synthon,
		SynthonOverlay &	sim ) const

hasPrecomputedSims()

bool RDKit::SynthonSpaceSearch::SynthonSpaceShapeSearcher::hasPrecomputedSims ( ) const

inline

Definition at line 72 of file SynthonSpaceShapeSearcher.h.

quickVerify()

bool RDKit::SynthonSpaceSearch::SynthonSpaceShapeSearcher::quickVerify ( const SynthonSpaceHitSet * hitset, const std::vector< size_t > & synthNums ) const

overrideprotectedvirtual

Reimplemented from RDKit::SynthonSpaceSearch::SynthonSpaceSearcher.

searchFragSet()

std::vector< std::unique_ptr< SynthonSpaceHitSet > > RDKit::SynthonSpaceSearch::SynthonSpaceShapeSearcher::searchFragSet ( const std::vector< std::shared_ptr< ROMol > > & fragSet, const SynthonSet & reaction ) const

overridevirtual

Implements RDKit::SynthonSpaceSearch::SynthonSpaceSearcher.

verifyHit()

bool RDKit::SynthonSpaceSearch::SynthonSpaceShapeSearcher::verifyHit ( ROMol & hit, const std::string & rxnId, const std::vector< const std::string * > & synthNames )

overridevirtual

Reimplemented from RDKit::SynthonSpaceSearch::SynthonSpaceSearcher.

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

• SynthonSpaceShapeSearcher.h