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Chemical Data Processing Library C++ API - Version 1.4.0
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Chemical Data Processing Library C++ API - Version 1.4.0
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Chem::TautomerGenerator preconfigured with the standard CDPKit tautomerization rules. More...
#include <DefaultTautomerGenerator.hpp>
Inheritance diagram for CDPL::Chem::DefaultTautomerGenerator:Public Member Functions | |
| DefaultTautomerGenerator () | |
Constructs the DefaultTautomerGenerator instance and registers the standard set of tautomerization rules. More... | |
| Public Member Functions inherited from CDPL::Chem::TautomerGenerator | |
| TautomerGenerator () | |
Constructs the TautomerGenerator instance. More... | |
| TautomerGenerator (const TautomerGenerator &gen) | |
Constructs a copy of the TautomerGenerator instance gen. More... | |
| virtual | ~TautomerGenerator () |
| Virtual destructor. More... | |
| TautomerGenerator & | operator= (const TautomerGenerator &gen) |
| Replaces the state of this generator by a copy of the state of gen. More... | |
| void | addTautomerizationRule (const TautomerizationRule::SharedPointer &rule) |
| Registers a new tautomerization rule. More... | |
| const TautomerizationRule::SharedPointer & | getTautomerizationRule (std::size_t idx) const |
| Returns the registered tautomerization rule at index idx. More... | |
| void | removeTautomerizationRule (std::size_t idx) |
| Removes the registered tautomerization rule at index idx. More... | |
| std::size_t | getNumTautomerizationRules () const |
| Returns the number of registered tautomerization rules. More... | |
| void | setCallbackFunction (const CallbackFunction &func) |
| Sets the callback invoked for every accepted output tautomer. More... | |
| const CallbackFunction & | getCallbackFunction () const |
| Returns the currently configured callback. More... | |
| void | setMode (Mode mode) |
| Sets the tautomer duplicate filtering mode. More... | |
| Mode | getMode () const |
| Returns the currently configured tautomer duplicate filtering mode. More... | |
| void | regardStereochemistry (bool regard) |
| Specifies whether atom/bond stereochemistry shall be regarded by the tautomer duplicate detection algorithm. More... | |
| bool | stereochemistryRegarded () const |
| Tells whether atom/bond stereochemistry is regarded by the tautomer duplicate detection algorithm. More... | |
| void | regardIsotopes (bool regard) |
| Specifies whether atom isotope information shall be regarded by the tautomer duplicate detection algorithm. More... | |
| bool | isotopesRegarded () const |
| Tells whether atom isotope information is regarded by the tautomer duplicate detection algorithm. More... | |
| void | clearCoordinates2D (bool clear) |
| Specifies whether 2D atom coordinates shall be cleared from the generated tautomers. More... | |
| bool | coordinates2DCleared () const |
| Tells whether 2D atom coordinates are cleared from the generated tautomers. More... | |
| void | clearCoordinates3D (bool clear) |
| Specifies whether 3D atom coordinates shall be cleared from the generated tautomers. More... | |
| bool | coordinates3DCleared () const |
| Tells whether 3D atom coordinates are cleared from the generated tautomers. More... | |
| void | removeResonanceDuplicates (bool remove) |
| Specifies whether tautomers that differ only by resonance (no atom-connectivity change) shall be filtered out. More... | |
| bool | resonanceDuplicatesRemoved () const |
| Tells whether resonance-only duplicates are filtered out. More... | |
| void | setCustomSetupFunction (const CustomSetupFunction &func) |
| Sets the optional setup function invoked on the generated tautomers. More... | |
| void | generate (const MolecularGraph &molgraph) |
| Enumerates the tautomers of molgraph and reports each accepted one to the registered callback. More... | |
Additional Inherited Members | |
| Public Types inherited from CDPL::Chem::TautomerGenerator | |
| enum | Mode { TOPOLOGICALLY_UNIQUE , GEOMETRICALLY_UNIQUE , EXHAUSTIVE } |
| Constants specifying the output tautomer filtering strategy. More... | |
| typedef std::shared_ptr< TautomerGenerator > | SharedPointer |
A reference-counted smart pointer [SHPTR] for dynamically allocated TautomerGenerator instances. More... | |
| typedef std::function< bool(MolecularGraph &)> | CallbackFunction |
Type of the callback invoked for every generated tautomer (returning false aborts the enumeration). More... | |
| typedef std::function< void(MolecularGraph &)> | CustomSetupFunction |
| Type of the optional setup function invoked on the input molecular graph before enumeration starts. More... | |
Chem::TautomerGenerator preconfigured with the standard CDPKit tautomerization rules.
DefaultTautomerGenerator registers the following rules on construction (in order): Chem::GenericHydrogen13ShiftTautomerization, Chem::GenericHydrogen15ShiftTautomerization, Chem::KeteneYnolTautomerization, Chem::PhosphinicAcidTautomerization, Chem::SulfenicAcidTautomerization, and Chem::ConjugatedRingBondPatternSwitching.
| CDPL::Chem::DefaultTautomerGenerator::DefaultTautomerGenerator | ( | ) |
Constructs the DefaultTautomerGenerator instance and registers the standard set of tautomerization rules.
1.9.1