RDKit::SynthonSpaceSearch::SubstructureResults Class Reference

#include <SubstructureResults.h>

Public Member Functions
	SubstructureResults ()
	SubstructureResults (std::vector< std::unique_ptr< ROMol > > &&mols, size_t maxNumRes)
	SubstructureResults (const SubstructureResults &other)
	SubstructureResults (SubstructureResults &&other)=default
	~SubstructureResults ()=default
SubstructureResults &	operator= (const SubstructureResults &other)
SubstructureResults &	operator= (SubstructureResults &&other)=default
size_t	getMaxNumResults () const
const std::vector< std::unique_ptr< ROMol > > &	getHitMolecules () const

Detailed Description

Definition at line 17 of file SubstructureResults.h.

Constructor & Destructor Documentation

SubstructureResults() [1/4]

RDKit::SynthonSpaceSearch::SubstructureResults::SubstructureResults ( )

inlineexplicit

Definition at line 19 of file SubstructureResults.h.

SubstructureResults() [2/4]

RDKit::SynthonSpaceSearch::SubstructureResults::SubstructureResults ( std::vector< std::unique_ptr< ROMol > > &&  mols, size_t  maxNumRes  )

inline

Definition at line 53 of file SubstructureResults.h.

SubstructureResults() [3/4]

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

inline

Definition at line 60 of file SubstructureResults.h.

References RDKit::rdvalue_is().

SubstructureResults() [4/4]

RDKit::SynthonSpaceSearch::SubstructureResults::SubstructureResults ( SubstructureResults &&  other )

default

~SubstructureResults()

RDKit::SynthonSpaceSearch::SubstructureResults::~SubstructureResults ( )

default

Member Function Documentation

getHitMolecules()

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

inline

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

Returns

std::vector<std::unique_ptr<ROMol>>

Definition at line 44 of file SubstructureResults.h.

getMaxNumResults()

size_t RDKit::SynthonSpaceSearch::SubstructureResults::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 37 of file SubstructureResults.h.

operator=() [1/2]

SubstructureResults & RDKit::SynthonSpaceSearch::SubstructureResults::operator=

(

const SubstructureResults &

other

)

operator=() [2/2]

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

default

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

• SubstructureResults.h