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 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.

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

- StructChecker.h