RDKit
Open-source cheminformatics and machine learning.
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RDKit::SynthonSpaceSearch::SynthonSpaceHitSet Struct Reference

#include <SynthonSpaceHitSet.h>

Inheritance diagram for RDKit::SynthonSpaceSearch::SynthonSpaceHitSet:
RDKit::SynthonSpaceSearch::SynthonSpaceFPHitSet

Public Member Functions

 SynthonSpaceHitSet ()=delete
 
 SynthonSpaceHitSet (const SynthonSet &reaction, const std::vector< std::vector< size_t > > &stu, const std::vector< std::unique_ptr< ROMol > > &fragSet)
 
 SynthonSpaceHitSet (const SynthonSpaceHitSet &lhs)=delete
 
 SynthonSpaceHitSet (SynthonSpaceHitSet &&lhs)=delete
 
virtual ~SynthonSpaceHitSet ()=default
 
SynthonSpaceHitSetoperator= (const SynthonSpaceHitSet &rhs)=delete
 
SynthonSpaceHitSetoperator= (SynthonSpaceHitSet &&rhs)=delete
 

Public Attributes

const SynthonSetd_reaction {nullptr}
 
std::vector< std::vector< std::pair< std::string, const ROMol * > > > synthonsToUse
 
size_t numHits {0}
 
std::vector< const ROMol * > frags
 

Detailed Description

Definition at line 27 of file SynthonSpaceHitSet.h.

Constructor & Destructor Documentation

◆ SynthonSpaceHitSet() [1/4]

RDKit::SynthonSpaceSearch::SynthonSpaceHitSet::SynthonSpaceHitSet ( )
delete

◆ SynthonSpaceHitSet() [2/4]

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

◆ SynthonSpaceHitSet() [3/4]

RDKit::SynthonSpaceSearch::SynthonSpaceHitSet::SynthonSpaceHitSet ( const SynthonSpaceHitSet lhs)
delete

◆ SynthonSpaceHitSet() [4/4]

RDKit::SynthonSpaceSearch::SynthonSpaceHitSet::SynthonSpaceHitSet ( SynthonSpaceHitSet &&  lhs)
delete

◆ ~SynthonSpaceHitSet()

virtual RDKit::SynthonSpaceSearch::SynthonSpaceHitSet::~SynthonSpaceHitSet ( )
virtualdefault

Member Function Documentation

◆ operator=() [1/2]

SynthonSpaceHitSet & RDKit::SynthonSpaceSearch::SynthonSpaceHitSet::operator= ( const SynthonSpaceHitSet rhs)
delete

◆ operator=() [2/2]

SynthonSpaceHitSet & RDKit::SynthonSpaceSearch::SynthonSpaceHitSet::operator= ( SynthonSpaceHitSet &&  rhs)
delete

Member Data Documentation

◆ d_reaction

const SynthonSet* RDKit::SynthonSpaceSearch::SynthonSpaceHitSet::d_reaction {nullptr}

Definition at line 38 of file SynthonSpaceHitSet.h.

◆ frags

std::vector<const ROMol *> RDKit::SynthonSpaceSearch::SynthonSpaceHitSet::frags

Definition at line 42 of file SynthonSpaceHitSet.h.

◆ numHits

size_t RDKit::SynthonSpaceSearch::SynthonSpaceHitSet::numHits {0}

Definition at line 40 of file SynthonSpaceHitSet.h.

◆ synthonsToUse

std::vector<std::vector<std::pair<std::string, const ROMol *> > > RDKit::SynthonSpaceSearch::SynthonSpaceHitSet::synthonsToUse

Definition at line 39 of file SynthonSpaceHitSet.h.


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