RDKit::SynthonSpaceSearch::SynthonSpaceFingerprintSearcher Class Reference

#include <SynthonSpaceFingerprintSearcher.h>

Inheritance diagram for RDKit::SynthonSpaceSearch::SynthonSpaceFingerprintSearcher:

Public Member Functions
	SynthonSpaceFingerprintSearcher ()=delete
	SynthonSpaceFingerprintSearcher (const ROMol &query, const FingerprintGenerator< std::uint64_t > &fpGen, const SynthonSpaceSearchParams &params, SynthonSpace &space)
std::vector< std::unique_ptr< SynthonSpaceHitSet > >	searchFragSet (const std::vector< std::unique_ptr< ROMol > > &fragSet, const SynthonSet &reaction) const 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 ()
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) const

Detailed Description

Definition at line 23 of file SynthonSpaceFingerprintSearcher.h.

Constructor & Destructor Documentation

SynthonSpaceFingerprintSearcher() [1/2]

RDKit::SynthonSpaceSearch::SynthonSpaceFingerprintSearcher::SynthonSpaceFingerprintSearcher ( )

delete

SynthonSpaceFingerprintSearcher() [2/2]

RDKit::SynthonSpaceSearch::SynthonSpaceFingerprintSearcher::SynthonSpaceFingerprintSearcher	(	const ROMol &	query,
		const FingerprintGenerator< std::uint64_t > &	fpGen,
		const SynthonSpaceSearchParams &	params,
		SynthonSpace &	space
	)

Member Function Documentation

searchFragSet()

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

overridevirtual

Implements RDKit::SynthonSpaceSearch::SynthonSpaceSearcher.

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

• SynthonSpaceFingerprintSearcher.h