RDKit::RGroupDecompData Struct Reference

#include <RGroupDecompData.h>

Classes
class	UsedLabels

Public Member Functions
	RGroupDecompData (const RWMol &inputCore, RGroupDecompositionParameters inputParams)
	RGroupDecompData (const std::vector< ROMOL_SPTR > &inputCores, RGroupDecompositionParameters inputParams)
void	addCore (const ROMol &inputCore)
void	prepareCores ()
void	setRlabel (Atom *atom, int rlabel)
int	getRlabel (Atom *atom) const
double	scoreFromPrunedData (const std::vector< size_t > &permutation, bool reset=true)
void	prune ()
std::vector< RGroupMatch >	GetCurrentBestPermutation () const
void	addCoreUserLabels (const RWMol &core, std::set< int > &userLabels)
void	addAtoms (RWMol &mol, const std::vector< std::pair< Atom *, Atom * > > &atomsToAdd)
bool	replaceHydrogenCoreDummy (const RGroupMatch &match, RWMol &core, const Atom &atom, const int currentLabel, const int rLabel)
void	relabelCore (RWMol &core, std::map< int, int > &mappings, UsedLabels &used_labels, const std::set< int > &indexLabels, const std::map< int, std::vector< int > > &extraAtomRLabels, const RGroupMatch *const match=nullptr)
void	relabelRGroup (RGroupData &rgroup, const std::map< int, int > &mappings)
void	relabel ()
double	score (const std::vector< size_t > &permutation, FingerprintVarianceScoreData *fingerprintVarianceScoreData=nullptr) const
RGroupDecompositionProcessResult	process (bool pruneMatches, bool finalize=false)

Public Attributes
std::map< int, RCore >	cores
std::map< std::string, int >	newCores
int	newCoreLabel = EMPTY_CORE_LABEL
size_t	previousMatchSize = 0
bool	prunePermutations = true
RGroupDecompositionParameters	params
std::vector< std::vector< RGroupMatch > >	matches
std::set< int >	labels
std::vector< size_t >	permutation
unsigned int	pruneLength = 0U
FingerprintVarianceScoreData	prunedFingerprintVarianceScoreData
std::map< int, std::vector< int > >	userLabels
std::vector< int >	processedRlabels
std::map< int, int >	finalRlabelMapping
RGroupScorer	rGroupScorer

Detailed Description

Definition at line 24 of file RGroupDecompData.h.

Constructor & Destructor Documentation

RGroupDecompData() [1/2]

RDKit::RGroupDecompData::RGroupDecompData	(	const RWMol &	inputCore,
		RGroupDecompositionParameters	inputParams )

RGroupDecompData() [2/2]

RDKit::RGroupDecompData::RGroupDecompData	(	const std::vector< ROMOL_SPTR > &	inputCores,
		RGroupDecompositionParameters	inputParams )

Member Function Documentation

addAtoms()

void RDKit::RGroupDecompData::addAtoms	(	RWMol &	mol,
		const std::vector< std::pair< Atom *, Atom * > > &	atomsToAdd )

addCore()

void RDKit::RGroupDecompData::addCore

(

const ROMol &

inputCore

)

addCoreUserLabels()

void RDKit::RGroupDecompData::addCoreUserLabels	(	const RWMol &	core,
		std::set< int > &	userLabels )

References userLabels.

GetCurrentBestPermutation()

std::vector< RGroupMatch > RDKit::RGroupDecompData::GetCurrentBestPermutation

(

)

const

getRlabel()

int RDKit::RGroupDecompData::getRlabel

(

Atom *

atom

)

const

prepareCores()

void RDKit::RGroupDecompData::prepareCores

(

)

process()

RGroupDecompositionProcessResult RDKit::RGroupDecompData::process	(	bool	pruneMatches,
		bool	finalize = false )

prune()

void RDKit::RGroupDecompData::prune

(

)

relabel()

void RDKit::RGroupDecompData::relabel

(

)

relabelCore()

void RDKit::RGroupDecompData::relabelCore	(	RWMol &	core,
		std::map< int, int > &	mappings,
		UsedLabels &	used_labels,
		const std::set< int > &	indexLabels,
		const std::map< int, std::vector< int > > &	extraAtomRLabels,
		const RGroupMatch *const	match = nullptr )

relabelRGroup()

void RDKit::RGroupDecompData::relabelRGroup	(	RGroupData &	rgroup,
		const std::map< int, int > &	mappings )

replaceHydrogenCoreDummy()

bool RDKit::RGroupDecompData::replaceHydrogenCoreDummy	(	const RGroupMatch &	match,
		RWMol &	core,
		const Atom &	atom,
		const int	currentLabel,
		const int	rLabel )

score()

double RDKit::RGroupDecompData::score	(	const std::vector< size_t > &	permutation,
		FingerprintVarianceScoreData *	fingerprintVarianceScoreData = nullptr ) const

References permutation.

scoreFromPrunedData()

double RDKit::RGroupDecompData::scoreFromPrunedData	(	const std::vector< size_t > &	permutation,
		bool	reset = true )

References permutation.

setRlabel()

void RDKit::RGroupDecompData::setRlabel	(	Atom *	atom,
		int	rlabel )

Member Data Documentation

cores

std::map<int, RCore> RDKit::RGroupDecompData::cores

Definition at line 26 of file RGroupDecompData.h.

finalRlabelMapping

std::map<int, int> RDKit::RGroupDecompData::finalRlabelMapping

Definition at line 46 of file RGroupDecompData.h.

labels

std::set<int> RDKit::RGroupDecompData::labels

Definition at line 38 of file RGroupDecompData.h.

matches

std::vector<std::vector<RGroupMatch> > RDKit::RGroupDecompData::matches

Definition at line 37 of file RGroupDecompData.h.

newCoreLabel

int RDKit::RGroupDecompData::newCoreLabel = EMPTY_CORE_LABEL

Definition at line 28 of file RGroupDecompData.h.

newCores

std::map<std::string, int> RDKit::RGroupDecompData::newCores

Definition at line 27 of file RGroupDecompData.h.

params

RGroupDecompositionParameters RDKit::RGroupDecompData::params

Definition at line 35 of file RGroupDecompData.h.

permutation

std::vector<size_t> RDKit::RGroupDecompData::permutation

Definition at line 39 of file RGroupDecompData.h.

Referenced by score(), and scoreFromPrunedData().

previousMatchSize

size_t RDKit::RGroupDecompData::previousMatchSize = 0

Definition at line 31 of file RGroupDecompData.h.

processedRlabels

std::vector<int> RDKit::RGroupDecompData::processedRlabels

Definition at line 44 of file RGroupDecompData.h.

prunedFingerprintVarianceScoreData

FingerprintVarianceScoreData RDKit::RGroupDecompData::prunedFingerprintVarianceScoreData

Definition at line 41 of file RGroupDecompData.h.

pruneLength

unsigned int RDKit::RGroupDecompData::pruneLength = 0U

Definition at line 40 of file RGroupDecompData.h.

prunePermutations

bool RDKit::RGroupDecompData::prunePermutations = true

Definition at line 34 of file RGroupDecompData.h.

rGroupScorer

RGroupScorer RDKit::RGroupDecompData::rGroupScorer

mutable

Definition at line 47 of file RGroupDecompData.h.

userLabels

std::map<int, std::vector<int> > RDKit::RGroupDecompData::userLabels

Definition at line 42 of file RGroupDecompData.h.

Referenced by addCoreUserLabels().

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

• RGroupDecompData.h