TautomerGenerator.
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#include <TautomerGenerator.hpp>
◆ SharedPointer
◆ CallbackFunction
◆ CustomSetupFunction
◆ Mode
Enumerator |
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TOPOLOGICALLY_UNIQUE | |
GEOMETRICALLY_UNIQUE | |
EXHAUSTIVE | |
◆ TautomerGenerator() [1/2]
CDPL::Chem::TautomerGenerator::TautomerGenerator |
( |
| ) |
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Constructs the TautomerGenerator
instance.
◆ TautomerGenerator() [2/2]
◆ ~TautomerGenerator()
virtual CDPL::Chem::TautomerGenerator::~TautomerGenerator |
( |
| ) |
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inlinevirtual |
◆ operator=()
◆ addTautomerizationRule()
◆ getTautomerizationRule()
◆ removeTautomerizationRule()
void CDPL::Chem::TautomerGenerator::removeTautomerizationRule |
( |
std::size_t |
idx | ) |
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◆ getNumTautomerizationRules()
std::size_t CDPL::Chem::TautomerGenerator::getNumTautomerizationRules |
( |
| ) |
const |
◆ setCallbackFunction()
void CDPL::Chem::TautomerGenerator::setCallbackFunction |
( |
const CallbackFunction & |
func | ) |
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◆ getCallbackFunction()
const CallbackFunction& CDPL::Chem::TautomerGenerator::getCallbackFunction |
( |
| ) |
const |
◆ setMode()
void CDPL::Chem::TautomerGenerator::setMode |
( |
Mode |
mode | ) |
|
◆ getMode()
Mode CDPL::Chem::TautomerGenerator::getMode |
( |
| ) |
const |
◆ regardStereochemistry()
void CDPL::Chem::TautomerGenerator::regardStereochemistry |
( |
bool |
regard | ) |
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◆ stereochemistryRegarded()
bool CDPL::Chem::TautomerGenerator::stereochemistryRegarded |
( |
| ) |
const |
◆ regardIsotopes()
void CDPL::Chem::TautomerGenerator::regardIsotopes |
( |
bool |
regard | ) |
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◆ isotopesRegarded()
bool CDPL::Chem::TautomerGenerator::isotopesRegarded |
( |
| ) |
const |
◆ removeResonanceDuplicates()
void CDPL::Chem::TautomerGenerator::removeResonanceDuplicates |
( |
bool |
remove | ) |
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◆ resonanceDuplicatesRemoved()
bool CDPL::Chem::TautomerGenerator::resonanceDuplicatesRemoved |
( |
| ) |
const |
◆ setCustomSetupFunction()
◆ generate()
void CDPL::Chem::TautomerGenerator::generate |
( |
const MolecularGraph & |
molgraph | ) |
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Generates all unique tautomers of the molecular graph molgraph.
- Parameters
-
molgraph | The molecular graph for which to generate the tautomers. |
The documentation for this class was generated from the following file: