RDKit
Open-source cheminformatics and machine learning.
Public Member Functions | Public Attributes | List of all members
RDKit::StructureCheck::StructCheckerOptions Struct Reference

Structure Check Options. More...

#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.

Definition at line 120 of file StructChecker.h.

Constructor & Destructor Documentation

RDKit::StructureCheck::StructCheckerOptions::StructCheckerOptions ( )

Member Function Documentation

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

Definition at line 162 of file StructChecker.h.

References RDKit::StructureCheck::loadOptionsFromFiles(), and RDKit::StructureCheck::parseOptionsJSON().

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

Member Data Documentation

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

Definition at line 137 of file StructChecker.h.

double RDKit::StructureCheck::StructCheckerOptions::AcidityLimit

Definition at line 121 of file StructChecker.h.

double RDKit::StructureCheck::StructCheckerOptions::Alpha

Definition at line 156 of file StructChecker.h.

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

Definition at line 157 of file StructChecker.h.

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

Definition at line 147 of file StructChecker.h.

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

Definition at line 136 of file StructChecker.h.

double RDKit::StructureCheck::StructCheckerOptions::Beta

Definition at line 156 of file StructChecker.h.

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

Definition at line 157 of file StructChecker.h.

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

Definition at line 148 of file StructChecker.h.

bool RDKit::StructureCheck::StructCheckerOptions::CheckCollisions

Definition at line 124 of file StructChecker.h.

bool RDKit::StructureCheck::StructCheckerOptions::CheckStereo

Definition at line 130 of file StructChecker.h.

int RDKit::StructureCheck::StructCheckerOptions::CollisionLimitPercent

Definition at line 125 of file StructChecker.h.

bool RDKit::StructureCheck::StructCheckerOptions::ConvertAtomTexts

Definition at line 131 of file StructChecker.h.

bool RDKit::StructureCheck::StructCheckerOptions::ConvertSText

Definition at line 127 of file StructChecker.h.

int RDKit::StructureCheck::StructCheckerOptions::DesiredCharge

Definition at line 123 of file StructChecker.h.

double RDKit::StructureCheck::StructCheckerOptions::Elneg0

Definition at line 145 of file StructChecker.h.

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

Definition at line 146 of file StructChecker.h.

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

Definition at line 142 of file StructChecker.h.

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

Definition at line 138 of file StructChecker.h.

bool RDKit::StructureCheck::StructCheckerOptions::GroupsToSGroups

Definition at line 132 of file StructChecker.h.

unsigned RDKit::StructureCheck::StructCheckerOptions::MaxMolSize

Definition at line 126 of file StructChecker.h.

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

Definition at line 139 of file StructChecker.h.

bool RDKit::StructureCheck::StructCheckerOptions::RemoveMinorFragments

Definition at line 122 of file StructChecker.h.

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

Definition at line 140 of file StructChecker.h.

bool RDKit::StructureCheck::StructCheckerOptions::SqueezeIdentifiers

Definition at line 128 of file StructChecker.h.

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

Definition at line 141 of file StructChecker.h.

bool RDKit::StructureCheck::StructCheckerOptions::StripZeros

Definition at line 129 of file StructChecker.h.

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

Definition at line 143 of file StructChecker.h.

bool RDKit::StructureCheck::StructCheckerOptions::Verbose

Definition at line 133 of file StructChecker.h.

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