Implementation of the nitro ↔ aci-nitro tautomerization rule. More...

Inheritance diagram for CDPL::Chem::NitroAciTautomerization:

Public Member Functions
	NitroAciTautomerization ()
	Constructs the `NitroAciTautomerization` instance and registers the SMARTS patterns and bond-order changes of the rule. More...

Public Member Functions inherited from CDPL::Chem::PatternBasedTautomerizationRule
	PatternBasedTautomerizationRule (unsigned int rule_id)

	PatternBasedTautomerizationRule (const PatternBasedTautomerizationRule &rule)

PatternBasedTautomerizationRule &	operator= (const PatternBasedTautomerizationRule &rule)

template<typename Iter >
void	addTransformationPattern (const MolecularGraph::SharedPointer &molgraph, Iter bond_chgs_beg, Iter bond_chgs_end)

void	addExcludePattern (const MolecularGraph::SharedPointer &molgraph)

void	addExcludePatterns (const PatternBasedTautomerizationRule &rule)

void	clearExcludePatterns ()

bool	setup (MolecularGraph &parent_molgraph)

unsigned int	getID () const

bool	generate (Molecule &tautomer)
	Generates the next tautomer. More...

TautomerizationRule::SharedPointer	clone () const

Public Member Functions inherited from CDPL::Chem::TautomerizationRule
virtual	~TautomerizationRule ()

Additional Inherited Members
Public Types inherited from CDPL::Chem::PatternBasedTautomerizationRule
typedef std::shared_ptr< PatternBasedTautomerizationRule >	SharedPointer

Public Types inherited from CDPL::Chem::TautomerizationRule
typedef std::shared_ptr< TautomerizationRule >	SharedPointer

Detailed Description

Implementation of the nitro ↔ aci-nitro tautomerization rule.

The rule is registered with TautomerizationType::NITRO_ACI and uses PatternBasedTautomerizationRule to encode the SMARTS patterns and bond-order transformations required for the interconversion of nitro and aci-nitro tautomers.

Constructor & Destructor Documentation

CDPL::Chem::NitroAciTautomerization::NitroAciTautomerization ( )

Constructs the NitroAciTautomerization instance and registers the SMARTS patterns and bond-order changes of the rule.

The documentation for this class was generated from the following file: