RDKit::SynthonSpaceSearch::SynthonSpaceRascalSearcher Class Reference

#include <SynthonSpaceRascalSearcher.h>

Inheritance diagram for RDKit::SynthonSpaceSearch::SynthonSpaceRascalSearcher:

Public Member Functions
	SynthonSpaceRascalSearcher ()=delete
	SynthonSpaceRascalSearcher (const ROMol &query, const RascalMCES::RascalOptions &options, 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
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
Protected Member Functions inherited from RDKit::SynthonSpaceSearch::SynthonSpaceSearcher
virtual std::unique_ptr< ROMol >	buildHit (const SynthonSpaceHitSet *hitset, const std::vector< size_t > &synthNums, std::vector< const std::string * > &synthNames) const
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 28 of file SynthonSpaceRascalSearcher.h.

Constructor & Destructor Documentation

SynthonSpaceRascalSearcher() [1/2]

RDKit::SynthonSpaceSearch::SynthonSpaceRascalSearcher::SynthonSpaceRascalSearcher ( )

delete

SynthonSpaceRascalSearcher() [2/2]

RDKit::SynthonSpaceSearch::SynthonSpaceRascalSearcher::SynthonSpaceRascalSearcher	(	const ROMol &	query,
		const RascalMCES::RascalOptions &	options,
		const SynthonSpaceSearchParams &	params,
		SynthonSpace *	space )

Member Function Documentation

approxSimilarity()

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

overrideprotectedvirtual

Implements RDKit::SynthonSpaceSearch::SynthonSpaceSearcher.

quickVerify()

bool RDKit::SynthonSpaceSearch::SynthonSpaceRascalSearcher::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::SynthonSpaceRascalSearcher::searchFragSet ( const std::vector< std::shared_ptr< ROMol > > & fragSet, const SynthonSet & reaction ) const

overridevirtual

Implements RDKit::SynthonSpaceSearch::SynthonSpaceSearcher.

verifyHit()

bool RDKit::SynthonSpaceSearch::SynthonSpaceRascalSearcher::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:

• SynthonSpaceRascalSearcher.h