RDKit
Open-source cheminformatics and machine learning.
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Public Member Functions | List of all members
RDKit::SynthonSpaceSearch::SynthonSpaceSubstructureSearcher Class Reference

#include <SynthonSpaceSubstructureSearcher.h>

Inheritance diagram for RDKit::SynthonSpaceSearch::SynthonSpaceSubstructureSearcher:
RDKit::SynthonSpaceSearch::SynthonSpaceSearcher

Public Member Functions

 SynthonSpaceSubstructureSearcher ()=delete
 
 SynthonSpaceSubstructureSearcher (const ROMol &query, const SubstructMatchParameters &matchParams, 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 24 of file SynthonSpaceSubstructureSearcher.h.

Constructor & Destructor Documentation

◆ SynthonSpaceSubstructureSearcher() [1/2]

RDKit::SynthonSpaceSearch::SynthonSpaceSubstructureSearcher::SynthonSpaceSubstructureSearcher ( )
delete

◆ SynthonSpaceSubstructureSearcher() [2/2]

RDKit::SynthonSpaceSearch::SynthonSpaceSubstructureSearcher::SynthonSpaceSubstructureSearcher ( const ROMol &  query,
const SubstructMatchParameters &  matchParams,
const SynthonSpaceSearchParams &  params,
SynthonSpace &  space 
)
inline

Definition at line 27 of file SynthonSpaceSubstructureSearcher.h.

Member Function Documentation

◆ searchFragSet()

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

Implements RDKit::SynthonSpaceSearch::SynthonSpaceSearcher.

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