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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 that enumerates tautomers obtained by a generic 1,5-hydrogen shift (a proton migrates between atoms separated by four bonds along a conjugated path, with the corresponding single/double bond pattern flipping). More...
#include <GenericHydrogen15ShiftTautomerization.hpp>
Inheritance diagram for CDPL::Chem::GenericHydrogen15ShiftTautomerization:Public Member Functions | |
| GenericHydrogen15ShiftTautomerization () | |
| Constructs the rule and registers the underlying generic 1,5-H-shift substructure pattern. 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 copy of the PatternBasedTautomerizationRule instance 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 together with the associated bond-order changes. More... | |
| void | addExcludePattern (const MolecularGraph::SharedPointer &molgraph) |
| Registers an exclude pattern: when this substructure is present in the parent molecular graph, the matching transformation will not be applied. More... | |
| void | addExcludePatterns (const PatternBasedTautomerizationRule &rule) |
| Copies all exclude patterns of rule into this rule. More... | |
| void | clearExcludePatterns () |
| Removes all registered exclude patterns. More... | |
| bool | setup (MolecularGraph &parent_molgraph) |
| Prepares the rule for tautomer enumeration on parent_molgraph. More... | |
| unsigned int | getID () const |
| Returns the rule identifier supplied at construction. More... | |
| bool | generate (Molecule &tautomer) |
| Writes the next tautomer reachable from the parent molecular graph into tautomer. More... | |
| TautomerizationRule::SharedPointer | clone () const |
| Creates and returns a deep copy of this rule. 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 that enumerates tautomers obtained by a generic 1,5-hydrogen shift (a proton migrates between atoms separated by four bonds along a conjugated path, with the corresponding single/double bond pattern flipping).
| CDPL::Chem::GenericHydrogen15ShiftTautomerization::GenericHydrogen15ShiftTautomerization | ( | ) |
Constructs the rule and registers the underlying generic 1,5-H-shift substructure pattern.
1.9.1