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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::TautomerizationRule implementation for the generation of tautomeric forms that result from proton migration between susceptible atoms separated by two bonds. More...
#include <GenericHydrogen13ShiftTautomerization.hpp>
Inheritance diagram for CDPL::Chem::GenericHydrogen13ShiftTautomerization:Public Member Functions | |
| GenericHydrogen13ShiftTautomerization () | |
| Constructs the rule and registers the corresponding 1,3-H-shift transformation patterns. More... | |
| Public Member Functions inherited from CDPL::Chem::PatternBasedTautomerizationRule | |
| PatternBasedTautomerizationRule (unsigned int rule_id) | |
Constructs the PatternBasedTautomerizationRule instance with the given rule identifier. More... | |
| PatternBasedTautomerizationRule (const PatternBasedTautomerizationRule &rule) | |
Constructs a PatternBasedTautomerizationRule instance that is copy of rule. More... | |
| PatternBasedTautomerizationRule & | operator= (const PatternBasedTautomerizationRule &rule) |
| Replaces the state of this rule by a copy of the state of rule. More... | |
| template<typename Iter > | |
| void | addTransformationPattern (const MolecularGraph::SharedPointer &molgraph, Iter bond_chgs_beg, Iter bond_chgs_end) |
| Registers a new transformation pattern. More... | |
| void | addExcludePattern (const MolecularGraph::SharedPointer &molgraph) |
| Registers a rule exclude pattern. More... | |
| void | addExcludePatterns (const PatternBasedTautomerizationRule &rule) |
| Appends all registered search patterns of rule to the exclude pattern list of this rule. More... | |
| void | clearExcludePatterns () |
| Removes all registered exclude patterns. More... | |
| bool | setup (MolecularGraph &parent_molgraph) |
| Performs rule-specific setup work for the given molecular graph that shall be tautomerized. More... | |
| unsigned int | getID () const |
| Returns the rule identifier. More... | |
| bool | generate (Molecule &tautomer) |
| Generates the next tautomer of the parent molecular graph and stores it in molecule. More... | |
| TautomerizationRule::SharedPointer | clone () const |
| Returns a deep copy of this rule instance. More... | |
| Public Member Functions inherited from CDPL::Chem::TautomerizationRule | |
| virtual | ~TautomerizationRule () |
| Virtual destructor. More... | |
Additional Inherited Members | |
| Public Types inherited from CDPL::Chem::PatternBasedTautomerizationRule | |
| typedef std::shared_ptr< PatternBasedTautomerizationRule > | SharedPointer |
A reference-counted smart pointer [SHPTR] for dynamically allocated PatternBasedTautomerizationRule instances. More... | |
| Public Types inherited from CDPL::Chem::TautomerizationRule | |
| typedef std::shared_ptr< TautomerizationRule > | SharedPointer |
A reference-counted smart pointer [SHPTR] for dynamically allocated TautomerizationRule instances. More... | |
Chem::TautomerizationRule implementation for the generation of tautomeric forms that result from proton migration between susceptible atoms separated by two bonds.
| CDPL::Chem::GenericHydrogen13ShiftTautomerization::GenericHydrogen13ShiftTautomerization | ( | ) |
Constructs the rule and registers the corresponding 1,3-H-shift transformation patterns.
Numeric rule ID: Chem::TautomerizationType::GENERIC_H_13_SHIFT.
1.9.1