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
void	setBestPermutation (const std::vector< size_t > &permutation, double score)
	set the passed permutation and score as the best one
const std::vector< size_t > &	getBestPermutation () const
	return the best permutation found so far
void	startProcessing ()
	called when process() starts to initialize State
void	pushTieToStore (const std::vector< size_t > &permutation)
	store the passed tied permutation for subsequent processing
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
void	clearTieStore ()
	clear all stored tied permutations
size_t	tieStoreSize () const
	number of stored tied permutations
double	getBestScore () const
	return the best score found so far

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.

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

• RGroupScore.h