CDPL::Pharm::DefaultInteractionAnalyzer Class Reference

Interaction analyzer pre-configured with the built-in default set of interaction constraints (hydrogen-bonding, ionic, aromatic-aromatic, cation-π, hydrophobic, halogen-bonding). More...

#include <DefaultInteractionAnalyzer.hpp>

Inheritance diagram for CDPL::Pharm::DefaultInteractionAnalyzer:

Public Member Functions
	DefaultInteractionAnalyzer ()
	Constructs the DefaultInteractionAnalyzer instance. More...
	DefaultInteractionAnalyzer (const FeatureContainer &cntnr1, const FeatureContainer &cntnr2, FeatureMapping &interactions)
	Constructs the DefaultInteractionAnalyzer instance and immediately analyses the interactions between the features of cntnr1 and cntnr2. More...
Public Member Functions inherited from CDPL::Pharm::InteractionAnalyzer
	InteractionAnalyzer ()
	Constructs the InteractionAnalyzer instance. More...
virtual	~InteractionAnalyzer ()
	Virtual destructor. More...
void	setConstraintFunction (unsigned int type1, unsigned type2, const ConstraintFunction &func)
	Specifies a function that gets used for checking whether all constraints are actually fulfilled for an interaction between a pair of features of the specified types. More...
void	removeConstraintFunction (unsigned int type1, unsigned type2)
	Removes the constraint check function that was registered for the specified pair of feature types. More...
const ConstraintFunction &	getConstraintFunction (unsigned int type1, unsigned type2) const
	Returns the constraint check function that was registered for the specified pair of feature types. More...
void	analyze (const FeatureContainer &cntnr1, const FeatureContainer &cntnr2, FeatureMapping &iactions, bool append=false) const
	Analyzes possible interactions of the features in feature container cntnr1 and with features of cntnr2 according to the registered constraint functions. More...

Additional Inherited Members
Public Types inherited from CDPL::Pharm::InteractionAnalyzer
typedef std::function< bool(const Feature &, const Feature &)>	ConstraintFunction
	Generic wrapper class used to store feature interaction constraint test functions. More...

Detailed Description

Interaction analyzer pre-configured with the built-in default set of interaction constraints (hydrogen-bonding, ionic, aromatic-aromatic, cation-π, hydrophobic, halogen-bonding).

Constructor & Destructor Documentation

DefaultInteractionAnalyzer() [1/2]

CDPL::Pharm::DefaultInteractionAnalyzer::DefaultInteractionAnalyzer

(

)

Constructs the DefaultInteractionAnalyzer instance.

DefaultInteractionAnalyzer() [2/2]

CDPL::Pharm::DefaultInteractionAnalyzer::DefaultInteractionAnalyzer	(	const FeatureContainer &	cntnr1,
		const FeatureContainer &	cntnr2,
		FeatureMapping &	interactions
	)

Constructs the DefaultInteractionAnalyzer instance and immediately analyses the interactions between the features of cntnr1 and cntnr2.

Parameters

cntnr1	The first feature container.
cntnr2	The second feature container.
interactions	The output feature mapping populated with the detected interactions.

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

• DefaultInteractionAnalyzer.hpp