RDKit::SynthonSpaceSearch::SearchResults Class Reference

#include <SearchResults.h>

Public Member Functions
	SearchResults ()
	SearchResults (std::vector< std::unique_ptr< ROMol > > &&mols, std::unique_ptr< ROMol > &&bestHit, std::uint64_t maxNumRes, bool timedOut, bool cancelled)
	SearchResults (const SearchResults &other)
	SearchResults (SearchResults &&other)=default
	~SearchResults ()=default
SearchResults &	operator= (const SearchResults &other)
SearchResults &	operator= (SearchResults &&other)=default
std::uint64_t	getMaxNumResults () const
const std::vector< std::unique_ptr< ROMol > > &	getHitMolecules () const
const std::unique_ptr< ROMol > &	getBestHit () const
bool	getTimedOut () const
bool	getCancelled () const
void	mergeResults (SearchResults &other)

Detailed Description

Definition at line 32 of file SearchResults.h.

Constructor & Destructor Documentation

SearchResults() [1/4]

RDKit::SynthonSpaceSearch::SearchResults::SearchResults ( )

inlineexplicit

Definition at line 34 of file SearchResults.h.

Referenced by mergeResults(), operator=(), operator=(), SearchResults(), and SearchResults().

SearchResults() [2/4]

RDKit::SynthonSpaceSearch::SearchResults::SearchResults	(	std::vector< std::unique_ptr< ROMol > > &&	mols,
		std::unique_ptr< ROMol > &&	bestHit,
		std::uint64_t	maxNumRes,
		bool	timedOut,
		bool	cancelled )

SearchResults() [3/4]

RDKit::SynthonSpaceSearch::SearchResults::SearchResults

(

const SearchResults &

other

)

References SearchResults().

SearchResults() [4/4]

RDKit::SynthonSpaceSearch::SearchResults::SearchResults ( SearchResults && other )

default

References SearchResults().

~SearchResults()

RDKit::SynthonSpaceSearch::SearchResults::~SearchResults ( )

default

Member Function Documentation

getBestHit()

const std::unique_ptr< ROMol > & RDKit::SynthonSpaceSearch::SearchResults::getBestHit ( ) const

inline

Returns the best hit found in a similarity search, even when none were under the search threshold. May be empty, for example if it was a substructure search. Also, may be empty if none of the synthons matched within the fragment similarity threshold i.e. nothing came close to a match.

Returns

const std::unique_ptr<ROMol> &

Definition at line 73 of file SearchResults.h.

getCancelled()

bool RDKit::SynthonSpaceSearch::SearchResults::getCancelled ( ) const

inline

Returns whether the search was cancelled or not,

Returns

bool

Definition at line 84 of file SearchResults.h.

getHitMolecules()

const std::vector< std::unique_ptr< ROMol > > & RDKit::SynthonSpaceSearch::SearchResults::getHitMolecules ( ) const

inline

Returns the hit molecules from the search. Not necessarily all those possible, just the maximum number requested.

Returns

const std::vector<std::unique_ptr<ROMol>> &

Definition at line 60 of file SearchResults.h.

getMaxNumResults()

std::uint64_t RDKit::SynthonSpaceSearch::SearchResults::getMaxNumResults ( ) const

inline

Returns the upper bound on the number of results the search might return. There may be fewer than this in practice for several reasons such as duplicate reagent sets being removed or the final product not matching the query even though the synthons suggested it would.

Returns

int

Definition at line 53 of file SearchResults.h.

getTimedOut()

bool RDKit::SynthonSpaceSearch::SearchResults::getTimedOut ( ) const

inline

Returns whether the search timed out or not,

Returns

bool

Definition at line 79 of file SearchResults.h.

mergeResults()

void RDKit::SynthonSpaceSearch::SearchResults::mergeResults

(

SearchResults &

other

)

References SearchResults().

operator=() [1/2]

SearchResults & RDKit::SynthonSpaceSearch::SearchResults::operator=

(

const SearchResults &

other

)

References SearchResults().

operator=() [2/2]

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

default

References SearchResults().

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

• SearchResults.h