RDKit::StructureCheck::StructCheckerOptions Struct Reference

#include <StructChecker.h>

Public Member Functions
	StructCheckerOptions ()
void	clear ()
bool	loadAugmentedAtomTranslations (const std::string &path)
void	setAugmentedAtomTranslations (const std::vector< std::pair< AugmentedAtom, AugmentedAtom > > &aaPairs)
bool	loadAcidicAugmentedAtoms (const std::string &path)
void	setAcidicAugmentedAtoms (const std::vector< AugmentedAtom > &acidicAtoms)
bool	loadGoodAugmentedAtoms (const std::string &path)
void	setGoodAugmentedAtoms (const std::vector< AugmentedAtom > &acidicAtoms)
bool	loadPatterns (const std::string &path)
void	parsePatterns (const std::vector< std::string > &smarts)
void	setPatterns (const std::vector< ROMOL_SPTR > &p)
bool	loadRotatePatterns (const std::string &path)
void	parseRotatePatterns (const std::vector< std::string > &smarts)
void	setRotatePatterns (const std::vector< ROMOL_SPTR > &p)
bool	loadStereoPatterns (const std::string &path)
void	parseStereoPatterns (const std::vector< std::string > &smarts)
void	setStereoPatterns (const std::vector< ROMOL_SPTR > &p)
bool	loadTautomerData (const std::string &path)
void	parseTautomerData (const std::vector< std::string > &smartsFrom, const std::vector< std::string > &smartsTo)
void	setTautomerData (const std::vector< ROMOL_SPTR > &from, const std::vector< ROMOL_SPTR > &to)
bool	loadChargeDataTables (const std::string &path)

Public Attributes
double	AcidityLimit
bool	RemoveMinorFragments
int	DesiredCharge
bool	CheckCollisions
int	CollisionLimitPercent
unsigned	MaxMolSize
bool	ConvertSText
bool	SqueezeIdentifiers
bool	StripZeros
bool	CheckStereo
bool	ConvertAtomTexts
bool	GroupsToSGroups
bool	Verbose
std::vector< std::pair< AugmentedAtom, AugmentedAtom > >	AugmentedAtomPairs
std::vector< AugmentedAtom >	AcidicAtoms
std::vector< AugmentedAtom >	GoodAtoms
std::vector< ROMOL_SPTR >	Patterns
std::vector< ROMOL_SPTR >	RotatePatterns
std::vector< ROMOL_SPTR >	StereoPatterns
std::vector< ROMOL_SPTR >	FromTautomer
std::vector< ROMOL_SPTR >	ToTautomer
double	Elneg0
std::map< unsigned, double >	ElnegTable
std::vector< IncEntry >	AtomAcidity
std::vector< IncEntry >	ChargeIncTable
double	Alpha
double	Beta
std::vector< PathEntry >	AlphaPathTable
std::vector< PathEntry >	BetaPathTable

Detailed Description

Structure Check Options Holds all the user options for the StructureChecking. Can be initialized from factory functions, perhaps serialized

Definition at line 121 of file StructChecker.h.

Constructor & Destructor Documentation

StructCheckerOptions()

RDKit::StructureCheck::StructCheckerOptions::StructCheckerOptions

(

)

Member Function Documentation

clear()

void RDKit::StructureCheck::StructCheckerOptions::clear ( )

inline

Definition at line 163 of file StructChecker.h.

loadAcidicAugmentedAtoms()

bool RDKit::StructureCheck::StructCheckerOptions::loadAcidicAugmentedAtoms

(

const std::string &

path

)

loadAugmentedAtomTranslations()

bool RDKit::StructureCheck::StructCheckerOptions::loadAugmentedAtomTranslations

(

const std::string &

path

)

loadChargeDataTables()

bool RDKit::StructureCheck::StructCheckerOptions::loadChargeDataTables

(

const std::string &

path

)

loadGoodAugmentedAtoms()

bool RDKit::StructureCheck::StructCheckerOptions::loadGoodAugmentedAtoms

(

const std::string &

path

)

loadPatterns()

bool RDKit::StructureCheck::StructCheckerOptions::loadPatterns

(

const std::string &

path

)

loadRotatePatterns()

bool RDKit::StructureCheck::StructCheckerOptions::loadRotatePatterns

(

const std::string &

path

)

loadStereoPatterns()

bool RDKit::StructureCheck::StructCheckerOptions::loadStereoPatterns

(

const std::string &

path

)

loadTautomerData()

bool RDKit::StructureCheck::StructCheckerOptions::loadTautomerData

(

const std::string &

path

)

parsePatterns()

void RDKit::StructureCheck::StructCheckerOptions::parsePatterns

(

const std::vector< std::string > &

smarts

)

parseRotatePatterns()

void RDKit::StructureCheck::StructCheckerOptions::parseRotatePatterns

(

const std::vector< std::string > &

smarts

)

parseStereoPatterns()

void RDKit::StructureCheck::StructCheckerOptions::parseStereoPatterns

(

const std::vector< std::string > &

smarts

)

parseTautomerData()

void RDKit::StructureCheck::StructCheckerOptions::parseTautomerData	(	const std::vector< std::string > &	smartsFrom,
		const std::vector< std::string > &	smartsTo
	)

setAcidicAugmentedAtoms()

void RDKit::StructureCheck::StructCheckerOptions::setAcidicAugmentedAtoms

(

const std::vector< AugmentedAtom > &

acidicAtoms

)

setAugmentedAtomTranslations()

void RDKit::StructureCheck::StructCheckerOptions::setAugmentedAtomTranslations

(

const std::vector< std::pair< AugmentedAtom, AugmentedAtom > > &

aaPairs

)

setGoodAugmentedAtoms()

void RDKit::StructureCheck::StructCheckerOptions::setGoodAugmentedAtoms

(

const std::vector< AugmentedAtom > &

acidicAtoms

)

setPatterns()

void RDKit::StructureCheck::StructCheckerOptions::setPatterns

(

const std::vector< ROMOL_SPTR > &

p

)

setRotatePatterns()

void RDKit::StructureCheck::StructCheckerOptions::setRotatePatterns

(

const std::vector< ROMOL_SPTR > &

p

)

setStereoPatterns()

void RDKit::StructureCheck::StructCheckerOptions::setStereoPatterns

(

const std::vector< ROMOL_SPTR > &

p

)

setTautomerData()

void RDKit::StructureCheck::StructCheckerOptions::setTautomerData	(	const std::vector< ROMOL_SPTR > &	from,
		const std::vector< ROMOL_SPTR > &	to
	)

Member Data Documentation

AcidicAtoms

std::vector<AugmentedAtom> RDKit::StructureCheck::StructCheckerOptions::AcidicAtoms

Definition at line 138 of file StructChecker.h.

AcidityLimit

double RDKit::StructureCheck::StructCheckerOptions::AcidityLimit

Definition at line 122 of file StructChecker.h.

Alpha

double RDKit::StructureCheck::StructCheckerOptions::Alpha

Definition at line 157 of file StructChecker.h.

AlphaPathTable

std::vector<PathEntry> RDKit::StructureCheck::StructCheckerOptions::AlphaPathTable

Definition at line 158 of file StructChecker.h.

AtomAcidity

std::vector<IncEntry> RDKit::StructureCheck::StructCheckerOptions::AtomAcidity

Definition at line 148 of file StructChecker.h.

AugmentedAtomPairs

std::vector<std::pair<AugmentedAtom, AugmentedAtom> > RDKit::StructureCheck::StructCheckerOptions::AugmentedAtomPairs

Definition at line 137 of file StructChecker.h.

Beta

double RDKit::StructureCheck::StructCheckerOptions::Beta

Definition at line 157 of file StructChecker.h.

BetaPathTable

std::vector<PathEntry> RDKit::StructureCheck::StructCheckerOptions::BetaPathTable

Definition at line 158 of file StructChecker.h.

ChargeIncTable

std::vector<IncEntry> RDKit::StructureCheck::StructCheckerOptions::ChargeIncTable

Definition at line 149 of file StructChecker.h.

CheckCollisions

bool RDKit::StructureCheck::StructCheckerOptions::CheckCollisions

Definition at line 125 of file StructChecker.h.

CheckStereo

bool RDKit::StructureCheck::StructCheckerOptions::CheckStereo

Definition at line 131 of file StructChecker.h.

CollisionLimitPercent

int RDKit::StructureCheck::StructCheckerOptions::CollisionLimitPercent

Definition at line 126 of file StructChecker.h.

ConvertAtomTexts

bool RDKit::StructureCheck::StructCheckerOptions::ConvertAtomTexts

Definition at line 132 of file StructChecker.h.

ConvertSText

bool RDKit::StructureCheck::StructCheckerOptions::ConvertSText

Definition at line 128 of file StructChecker.h.

DesiredCharge

int RDKit::StructureCheck::StructCheckerOptions::DesiredCharge

Definition at line 124 of file StructChecker.h.

Elneg0

double RDKit::StructureCheck::StructCheckerOptions::Elneg0

Definition at line 146 of file StructChecker.h.

ElnegTable

std::map<unsigned, double> RDKit::StructureCheck::StructCheckerOptions::ElnegTable

Definition at line 147 of file StructChecker.h.

FromTautomer

std::vector<ROMOL_SPTR> RDKit::StructureCheck::StructCheckerOptions::FromTautomer

Definition at line 143 of file StructChecker.h.

GoodAtoms

std::vector<AugmentedAtom> RDKit::StructureCheck::StructCheckerOptions::GoodAtoms

Definition at line 139 of file StructChecker.h.

GroupsToSGroups

bool RDKit::StructureCheck::StructCheckerOptions::GroupsToSGroups

Definition at line 133 of file StructChecker.h.

MaxMolSize

unsigned RDKit::StructureCheck::StructCheckerOptions::MaxMolSize

Definition at line 127 of file StructChecker.h.

Patterns

std::vector<ROMOL_SPTR> RDKit::StructureCheck::StructCheckerOptions::Patterns

Definition at line 140 of file StructChecker.h.

RemoveMinorFragments

bool RDKit::StructureCheck::StructCheckerOptions::RemoveMinorFragments

Definition at line 123 of file StructChecker.h.

RotatePatterns

std::vector<ROMOL_SPTR> RDKit::StructureCheck::StructCheckerOptions::RotatePatterns

Definition at line 141 of file StructChecker.h.

SqueezeIdentifiers

bool RDKit::StructureCheck::StructCheckerOptions::SqueezeIdentifiers

Definition at line 129 of file StructChecker.h.

StereoPatterns

std::vector<ROMOL_SPTR> RDKit::StructureCheck::StructCheckerOptions::StereoPatterns

Definition at line 142 of file StructChecker.h.

StripZeros

bool RDKit::StructureCheck::StructCheckerOptions::StripZeros

Definition at line 130 of file StructChecker.h.

ToTautomer

std::vector<ROMOL_SPTR> RDKit::StructureCheck::StructCheckerOptions::ToTautomer

Definition at line 144 of file StructChecker.h.

Verbose

bool RDKit::StructureCheck::StructCheckerOptions::Verbose

Definition at line 134 of file StructChecker.h.

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

• StructChecker.h