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::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 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

searchFragSet()

std::vector< std::unique_ptr< SynthonSpaceHitSet > > RDKit::SynthonSpaceSearch::SynthonSpaceRascalSearcher::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:

• SynthonSpaceRascalSearcher.h