Structure Check Options.
More...
#include <StructChecker.h>
Structure Check Options.
Definition at line 121 of file StructChecker.h.
◆ StructCheckerOptions()
RDKit::StructureCheck::StructCheckerOptions::StructCheckerOptions |
( |
| ) |
|
◆ clear()
void RDKit::StructureCheck::StructCheckerOptions::clear |
( |
| ) |
|
|
inline |
◆ 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 |
|
) |
| |
◆ AcidicAtoms
std::vector<AugmentedAtom> RDKit::StructureCheck::StructCheckerOptions::AcidicAtoms |
◆ AcidityLimit
double RDKit::StructureCheck::StructCheckerOptions::AcidityLimit |
◆ Alpha
double RDKit::StructureCheck::StructCheckerOptions::Alpha |
◆ AlphaPathTable
std::vector<PathEntry> RDKit::StructureCheck::StructCheckerOptions::AlphaPathTable |
◆ AtomAcidity
std::vector<IncEntry> RDKit::StructureCheck::StructCheckerOptions::AtomAcidity |
◆ AugmentedAtomPairs
◆ Beta
double RDKit::StructureCheck::StructCheckerOptions::Beta |
◆ BetaPathTable
std::vector<PathEntry> RDKit::StructureCheck::StructCheckerOptions::BetaPathTable |
◆ ChargeIncTable
std::vector<IncEntry> RDKit::StructureCheck::StructCheckerOptions::ChargeIncTable |
◆ CheckCollisions
bool RDKit::StructureCheck::StructCheckerOptions::CheckCollisions |
◆ CheckStereo
bool RDKit::StructureCheck::StructCheckerOptions::CheckStereo |
◆ CollisionLimitPercent
int RDKit::StructureCheck::StructCheckerOptions::CollisionLimitPercent |
◆ ConvertAtomTexts
bool RDKit::StructureCheck::StructCheckerOptions::ConvertAtomTexts |
◆ ConvertSText
bool RDKit::StructureCheck::StructCheckerOptions::ConvertSText |
◆ DesiredCharge
int RDKit::StructureCheck::StructCheckerOptions::DesiredCharge |
◆ Elneg0
double RDKit::StructureCheck::StructCheckerOptions::Elneg0 |
◆ ElnegTable
std::map<unsigned, double> RDKit::StructureCheck::StructCheckerOptions::ElnegTable |
◆ FromTautomer
std::vector<ROMOL_SPTR> RDKit::StructureCheck::StructCheckerOptions::FromTautomer |
◆ GoodAtoms
std::vector<AugmentedAtom> RDKit::StructureCheck::StructCheckerOptions::GoodAtoms |
◆ GroupsToSGroups
bool RDKit::StructureCheck::StructCheckerOptions::GroupsToSGroups |
◆ MaxMolSize
unsigned RDKit::StructureCheck::StructCheckerOptions::MaxMolSize |
◆ Patterns
std::vector<ROMOL_SPTR> RDKit::StructureCheck::StructCheckerOptions::Patterns |
◆ RemoveMinorFragments
bool RDKit::StructureCheck::StructCheckerOptions::RemoveMinorFragments |
◆ RotatePatterns
std::vector<ROMOL_SPTR> RDKit::StructureCheck::StructCheckerOptions::RotatePatterns |
◆ SqueezeIdentifiers
bool RDKit::StructureCheck::StructCheckerOptions::SqueezeIdentifiers |
◆ StereoPatterns
std::vector<ROMOL_SPTR> RDKit::StructureCheck::StructCheckerOptions::StereoPatterns |
◆ StripZeros
bool RDKit::StructureCheck::StructCheckerOptions::StripZeros |
◆ ToTautomer
std::vector<ROMOL_SPTR> RDKit::StructureCheck::StructCheckerOptions::ToTautomer |
◆ Verbose
bool RDKit::StructureCheck::StructCheckerOptions::Verbose |
The documentation for this struct was generated from the following file: