RDKit::SynthonSpaceSearch::SynthonSpaceSearcher Class Reference

#include <SynthonSpaceSearcher.h>

Inheritance diagram for RDKit::SynthonSpaceSearch::SynthonSpaceSearcher:

Public Member Functions
	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
virtual std::vector< std::unique_ptr< SynthonSpaceHitSet > >	searchFragSet (const std::vector< std::shared_ptr< ROMol > > &fragSet, const SynthonSet &reaction) const =0
std::unique_ptr< ROMol >	buildAndVerifyHit (const SynthonSpaceHitSet *hitset, const std::vector< size_t > &synthNums)
virtual bool	verifyHit (ROMol &mol, const std::string &, const std::vector< const std::string * > &)

Protected Member Functions
virtual std::unique_ptr< ROMol >	buildHit (const SynthonSpaceHitSet *hitset, const std::vector< size_t > &synthNums, std::vector< const std::string * > &synthNames) const
virtual double	approxSimilarity (const SynthonSpaceHitSet *hitset, const std::vector< size_t > &synthNums) const =0
virtual bool	quickVerify (const SynthonSpaceHitSet *hitset, const std::vector< size_t > &synthNums) 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)

Protected Attributes
FragSetUniquifyMode	d_fragSetUniquifyMode {FragSetUniquifyMode::BySmiles}

Detailed Description

Definition at line 38 of file SynthonSpaceSearcher.h.

Constructor & Destructor Documentation

SynthonSpaceSearcher() [1/4]

RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::SynthonSpaceSearcher ( )

delete

Referenced by operator=(), operator=(), SynthonSpaceSearcher(), SynthonSpaceSearcher(), and RDKit::SynthonSpaceSearch::SynthonSpaceSubstructureSearcher::SynthonSpaceSubstructureSearcher().

SynthonSpaceSearcher() [2/4]

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

SynthonSpaceSearcher() [3/4]

RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::SynthonSpaceSearcher ( const SynthonSpaceSearcher & other )

delete

References SynthonSpaceSearcher().

SynthonSpaceSearcher() [4/4]

RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::SynthonSpaceSearcher ( SynthonSpaceSearcher && other )

delete

References SynthonSpaceSearcher().

~SynthonSpaceSearcher()

virtual RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::~SynthonSpaceSearcher ( )

virtualdefault

Member Function Documentation

approxSimilarity()

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

protectedpure virtual

Implemented in RDKit::SynthonSpaceSearch::SynthonSpaceFingerprintSearcher, RDKit::SynthonSpaceSearch::SynthonSpaceRascalSearcher, RDKit::SynthonSpaceSearch::SynthonSpaceShapeSearcher, and RDKit::SynthonSpaceSearch::SynthonSpaceSubstructureSearcher.

buildAndVerifyHit()

std::unique_ptr< ROMol > RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::buildAndVerifyHit	(	const SynthonSpaceHitSet *	hitset,
		const std::vector< size_t > &	synthNums )

buildHit()

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

protectedvirtual

Reimplemented in RDKit::SynthonSpaceSearch::SynthonSpaceShapeSearcher.

checkPossibleHits()

SearchResults RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::checkPossibleHits	(	std::uint64_t	startLine,
		std::uint64_t	finishLine )

getBestSimilaritySoFar()

double RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::getBestSimilaritySoFar ( ) const

inlineprotected

Definition at line 111 of file SynthonSpaceSearcher.h.

getParams()

const SynthonSpaceSearchParams & RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::getParams ( ) const

inline

Definition at line 61 of file SynthonSpaceSearcher.h.

getQuery()

const ROMol & RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::getQuery ( ) const

inline

Definition at line 60 of file SynthonSpaceSearcher.h.

getSpace()

SynthonSpace * RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::getSpace ( ) const

inline

Definition at line 59 of file SynthonSpaceSearcher.h.

makeHitsFromToTry()

void RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::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 )

protected

operator=() [1/2]

SynthonSpaceSearcher & RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::operator= ( const SynthonSpaceSearcher & other )

delete

References SynthonSpaceSearcher().

operator=() [2/2]

SynthonSpaceSearcher & RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::operator= ( SynthonSpaceSearcher && other )

delete

References SynthonSpaceSearcher().

quickVerify()

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

protectedvirtual

Reimplemented in RDKit::SynthonSpaceSearch::SynthonSpaceFingerprintSearcher, RDKit::SynthonSpaceSearch::SynthonSpaceRascalSearcher, and RDKit::SynthonSpaceSearch::SynthonSpaceShapeSearcher.

search() [1/2]

void RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::search	(	const SearchResultCallback &	cb,
		ThreadMode	threadMode )

search() [2/2]

SearchResults RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::search

(

ThreadMode

threadMode

)

searchFragSet()

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

pure virtual

Implemented in RDKit::SynthonSpaceSearch::SynthonSpaceFingerprintSearcher, RDKit::SynthonSpaceSearch::SynthonSpaceRascalSearcher, RDKit::SynthonSpaceSearch::SynthonSpaceShapeSearcher, and RDKit::SynthonSpaceSearch::SynthonSpaceSubstructureSearcher.

updateBestHitSoFar()

void RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::updateBestHitSoFar ( const ROMol & possBest, double sim )

protected

verifyHit()

virtual bool RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::verifyHit ( ROMol & mol, const std::string & , const std::vector< const std::string * > &  )

virtual

Reimplemented in RDKit::SynthonSpaceSearch::SynthonSpaceFingerprintSearcher, RDKit::SynthonSpaceSearch::SynthonSpaceRascalSearcher, RDKit::SynthonSpaceSearch::SynthonSpaceShapeSearcher, and RDKit::SynthonSpaceSearch::SynthonSpaceSubstructureSearcher.

Member Data Documentation

d_fragSetUniquifyMode

FragSetUniquifyMode RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::d_fragSetUniquifyMode {FragSetUniquifyMode::BySmiles}

protected

Definition at line 122 of file SynthonSpaceSearcher.h.

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

• SynthonSpaceSearcher.h