RDKit
Open-source cheminformatics and machine learning.
RDKit::RGroupScorer Class Reference

#include <RGroupScore.h>

Public Member Functions

 RGroupScorer ()
 
 RGroupScorer (const std::vector< std::vector< size_t >> &permutations, double score)
 
double matchScore (const std::vector< size_t > &permutation, const std::vector< std::vector< RGroupMatch >> &matches, const std::set< int > &labels)
 score the passed permutation of matches More...
 
void setBestPermutation (const std::vector< size_t > &permutation, double score)
 set the passed permutation and score as the best one More...
 
const std::vector< size_t > & getBestPermutation () const
 return the best permutation found so far More...
 
void startProcessing ()
 called when process() starts to initialize State More...
 
void pushTieToStore (const std::vector< size_t > &permutation)
 store the passed tied permutation for subsequent processing More...
 
void breakTies (const std::vector< std::vector< RGroupMatch >> &matches, const std::set< int > &labels, const std::unique_ptr< CartesianProduct > &iterator, const std::chrono::steady_clock::time_point &t0, double timeout)
 find the best permutation across the tied ones that were stored More...
 
void clearTieStore ()
 clear all stored tied permutations More...
 
size_t tieStoreSize () const
 number of stored tied permutations More...
 
double getBestScore () const
 return the best score found so far More...
 

Detailed Description

Definition at line 71 of file RGroupScore.h.

Constructor & Destructor Documentation

◆ RGroupScorer() [1/2]

RDKit::RGroupScorer::RGroupScorer ( )
inline

Definition at line 73 of file RGroupScore.h.

◆ RGroupScorer() [2/2]

RDKit::RGroupScorer::RGroupScorer ( const std::vector< std::vector< size_t >> &  permutations,
double  score 
)

Member Function Documentation

◆ breakTies()

void RDKit::RGroupScorer::breakTies ( const std::vector< std::vector< RGroupMatch >> &  matches,
const std::set< int > &  labels,
const std::unique_ptr< CartesianProduct > &  iterator,
const std::chrono::steady_clock::time_point &  t0,
double  timeout 
)

find the best permutation across the tied ones that were stored

◆ clearTieStore()

void RDKit::RGroupScorer::clearTieStore ( )

clear all stored tied permutations

◆ getBestPermutation()

const std::vector<size_t>& RDKit::RGroupScorer::getBestPermutation ( ) const
inline

return the best permutation found so far

Definition at line 83 of file RGroupScore.h.

◆ getBestScore()

double RDKit::RGroupScorer::getBestScore ( ) const
inline

return the best score found so far

Definition at line 101 of file RGroupScore.h.

◆ matchScore()

double RDKit::RGroupScorer::matchScore ( const std::vector< size_t > &  permutation,
const std::vector< std::vector< RGroupMatch >> &  matches,
const std::set< int > &  labels 
)

score the passed permutation of matches

◆ pushTieToStore()

void RDKit::RGroupScorer::pushTieToStore ( const std::vector< size_t > &  permutation)

store the passed tied permutation for subsequent processing

◆ setBestPermutation()

void RDKit::RGroupScorer::setBestPermutation ( const std::vector< size_t > &  permutation,
double  score 
)

set the passed permutation and score as the best one

◆ startProcessing()

void RDKit::RGroupScorer::startProcessing ( )

called when process() starts to initialize State

◆ tieStoreSize()

size_t RDKit::RGroupScorer::tieStoreSize ( ) const
inline

number of stored tied permutations

Definition at line 99 of file RGroupScore.h.


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