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 ()
void	search (const SearchResultCallback &cb)
SynthonSpace &	getSpace () const
const ROMol &	getQuery () const
const SynthonSpaceSearchParams &	getParams () const
virtual std::vector< std::unique_ptr< SynthonSpaceHitSet > >	searchFragSet (const std::vector< std::unique_ptr< ROMol > > &fragSet, const SynthonSet &reaction) const =0
std::unique_ptr< ROMol >	buildAndVerifyHit (const SynthonSpaceHitSet *hitset, const std::vector< size_t > &synthNums) const

Protected Member Functions
virtual bool	verifyHit (ROMol &mol) const
virtual bool	quickVerify (const SynthonSpaceHitSet *hitset, const std::vector< size_t > &synthNums) const

Detailed Description

Definition at line 36 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

buildAndVerifyHit()

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

getParams()

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

inline

Definition at line 54 of file SynthonSpaceSearcher.h.

getQuery()

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

inline

Definition at line 53 of file SynthonSpaceSearcher.h.

getSpace()

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

inline

Definition at line 52 of file SynthonSpaceSearcher.h.

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

search() [1/2]

SearchResults RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::search

(

)

search() [2/2]

void RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::search

(

const SearchResultCallback &

cb

)

searchFragSet()

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

pure virtual

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

verifyHit()

virtual bool RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::verifyHit ( ROMol & mol ) const

protectedvirtual

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

• SynthonSpaceSearcher.h