Pharm::FeatureGenerator implementation that perceives aromatic ring features by enumerating the aromatic SSSR subset of the input molecular graph. More...

#include <AromaticFeatureGenerator.hpp>

Inheritance diagram for CDPL::Pharm::AromaticFeatureGenerator:

Public Member Functions
	AromaticFeatureGenerator ()
	Constructs the `AromaticFeatureGenerator` instance. More...

	AromaticFeatureGenerator (const AromaticFeatureGenerator &gen)
	Constructs a copy of the `AromaticFeatureGenerator` instance gen. More...

	AromaticFeatureGenerator (const Chem::MolecularGraph &molgraph, Pharmacophore &pharm)
	Perceives aromatic ring features of the molecular graph molgraph and adds them to the pharmacophore pharm. More...

	~AromaticFeatureGenerator ()
	Destructor. More...

void	setFeatureType (unsigned int type)
	Specifies the value of the feature type property that has to be set on newly generated features. More...

unsigned int	getFeatureType () const
	Returns the value of the feature type property that gets set on newly generated features. More...

void	setFeatureGeometry (unsigned int geom)
	Specifies the value of the feature geometry property that has to be set on newly generated features. More...

unsigned int	getFeatureGeometry () const
	Returns the value of the feature geometry property that gets set on newly generated features. More...

void	setFeatureTolerance (double tol)
	Specifies the value of the feature tolerance property that has to be set on newly generated features. More...

double	getFeatureTolerance () const
	Returns the value of the feature tolerance property that gets set on newly generated features. More...

AromaticFeatureGenerator &	operator= (const AromaticFeatureGenerator &gen)
	Replaces the current set include/exclude patterns and attributes by a copy of the `AromaticFeatureGenerator` instance gen. More...

FeatureGenerator::SharedPointer	clone () const
	Creates a deep copy of the `AromaticFeatureGenerator` instance. More...

Public Member Functions inherited from CDPL::Pharm::PatternBasedFeatureGenerator
	PatternBasedFeatureGenerator ()
	Constructs the `PatternBasedFeatureGenerator` instance. More...

	PatternBasedFeatureGenerator (const PatternBasedFeatureGenerator &gen)
	Constructs a copy of the `PatternBasedFeatureGenerator` instance gen. More...

virtual	~PatternBasedFeatureGenerator ()
	Virtual destructor. More...

void	addIncludePattern (const Chem::MolecularGraph::SharedPointer &molgraph, unsigned int type, double tol, unsigned int geom, double length=1.0)
	Appends a new feature substructure include pattern to the current set of patterns. More...

void	addExcludePattern (const Chem::MolecularGraph::SharedPointer &molgraph)
	Appends a new feature substructure exclude pattern to the current set of patterns. More...

void	clearIncludePatterns ()
	Clears the current set of include patterns. More...

void	clearExcludePatterns ()
	Clears the current set of exclude patterns. More...

void	generate (const Chem::MolecularGraph &molgraph, Pharmacophore &pharm)
	Perceives pharmacophore features according to the specified include/exclude patterns and adds them to the pharmacophore pharm. More...

PatternBasedFeatureGenerator &	operator= (const PatternBasedFeatureGenerator &gen)
	Replaces the current set include/exclude patterns by the patterns in the `PatternBasedFeatureGenerator` instance gen. More...

FeatureGenerator::SharedPointer	clone () const
	Creates a deep copy of the `PatternBasedFeatureGenerator` instance. More...

Public Member Functions inherited from CDPL::Pharm::FeatureGenerator
	FeatureGenerator ()
	Constructs the `FeatureGenerator` instance. More...

virtual	~FeatureGenerator ()
	Virtual destructor. More...

virtual void	setAtom3DCoordinatesFunction (const Chem::Atom3DCoordinatesFunction &func)
	Specifies a function for the retrieval of atom 3D-coordinates. More...

const Chem::Atom3DCoordinatesFunction &	getAtom3DCoordinatesFunction () const
	Returns the function that was registered for the retrieval of atom 3D-coordinates. More...

Static Public Attributes
static constexpr double	DEF_FEATURE_TOL = 0.9
	Default value for the feature tolerance property of generated aromatic features. More...

static constexpr unsigned int	DEF_FEATURE_TYPE = FeatureType::AROMATIC
	Default value for the feature type property of generated aromatic features (Pharm::FeatureType::AROMATIC). More...

static constexpr unsigned int	DEF_FEATURE_GEOM = FeatureGeometry::PLANE
	Default value for the feature geometry property of generated aromatic features (Pharm::FeatureGeometry::PLANE). More...

Additional Inherited Members
Public Types inherited from CDPL::Pharm::PatternBasedFeatureGenerator
enum	PatternAtomLabelFlag { FEATURE_ATOM_FLAG = 0x01 , POS_REF_ATOM_FLAG = 0x02 , GEOM_REF_ATOM1_FLAG = 0x04 , GEOM_REF_ATOM2_FLAG = 0x08 }
	Role-flags assigned (via the atom-mapping-ID property) to atoms of feature substructure patterns added through addIncludePattern(). The flags are bit-OR-combinable so that a single pattern atom can act in several roles simultaneously. More...

typedef std::shared_ptr< PatternBasedFeatureGenerator >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated `PatternBasedFeatureGenerator` instances. More...

Public Types inherited from CDPL::Pharm::FeatureGenerator
typedef std::shared_ptr< FeatureGenerator >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated `FeatureGenerator` instances. More...

Protected Types inherited from CDPL::Pharm::PatternBasedFeatureGenerator
typedef std::vector< const Chem::Atom * >	AtomList

Protected Member Functions inherited from CDPL::Pharm::PatternBasedFeatureGenerator
double	calcVecFeatureOrientation (const AtomList &, const AtomList &, Math::Vector3D &) const

bool	calcPlaneFeatureOrientation (const AtomList &, Math::Vector3D &, Math::Vector3D &)

bool	calcCentroid (const AtomList &, Math::Vector3D &) const

bool	isContainedInIncMatchList (const Util::BitSet &) const

bool	isContainedInExMatchList (const Util::BitSet &) const

Protected Member Functions inherited from CDPL::Pharm::FeatureGenerator
	FeatureGenerator (const FeatureGenerator &gen)
	Constructs a copy of the `FeatureGenerator` instance gen. More...

FeatureGenerator &	operator= (const FeatureGenerator &gen)
	Copy assignment operator. More...

Detailed Description

Pharm::FeatureGenerator implementation that perceives aromatic ring features by enumerating the aromatic SSSR subset of the input molecular graph.

Constructor & Destructor Documentation

◆ AromaticFeatureGenerator() [1/3]

CDPL::Pharm::AromaticFeatureGenerator::AromaticFeatureGenerator ( )

Constructs the AromaticFeatureGenerator instance.

◆ AromaticFeatureGenerator() [2/3]

CDPL::Pharm::AromaticFeatureGenerator::AromaticFeatureGenerator ( const AromaticFeatureGenerator & gen )

Constructs a copy of the AromaticFeatureGenerator instance gen.

Parameters

gen	The `AromaticFeatureGenerator` instance to copy.

◆ AromaticFeatureGenerator() [3/3]

CDPL::Pharm::AromaticFeatureGenerator::AromaticFeatureGenerator	(	const Chem::MolecularGraph &	molgraph,
		Pharmacophore &	pharm
	)

Perceives aromatic ring features of the molecular graph molgraph and adds them to the pharmacophore pharm.

Parameters

molgraph	The molecular graph for which to perceive the features.
pharm	The output pharmacophore where to add the generated features.

◆ ~AromaticFeatureGenerator()

CDPL::Pharm::AromaticFeatureGenerator::~AromaticFeatureGenerator ( )

Destructor.

Member Function Documentation

◆ setFeatureType()

void CDPL::Pharm::AromaticFeatureGenerator::setFeatureType ( unsigned int type )

Specifies the value of the feature type property that has to be set on newly generated features.

Parameters

type	The value of the feature type property.

Note: The default type is specified by the constant AromaticFeatureGenerator::DEF_FEATURE_TYPE.

See also: FeatureProperty::TYPE

◆ getFeatureType()

unsigned int CDPL::Pharm::AromaticFeatureGenerator::getFeatureType ( ) const

Returns the value of the feature type property that gets set on newly generated features.

Returns: The used value of the feature type property.

See also: FeatureProperty::TYPE

◆ setFeatureGeometry()

void CDPL::Pharm::AromaticFeatureGenerator::setFeatureGeometry ( unsigned int geom )

Specifies the value of the feature geometry property that has to be set on newly generated features.

Parameters

geom	The value of the feature geometry property.

Note: The default type is specified by the constant AromaticFeatureGenerator::DEF_FEATURE_GEOM.

See also: FeatureProperty::GEOMETRY

◆ getFeatureGeometry()

unsigned int CDPL::Pharm::AromaticFeatureGenerator::getFeatureGeometry ( ) const

Returns the value of the feature geometry property that gets set on newly generated features.

Returns: The used value of the feature geometry property.

See also: FeatureProperty::GEOMETRY

◆ setFeatureTolerance()

void CDPL::Pharm::AromaticFeatureGenerator::setFeatureTolerance ( double tol )

Specifies the value of the feature tolerance property that has to be set on newly generated features.

Parameters

tol	The value of the feature tolerance property.

Note: The default value is specified by the constant AromaticFeatureGenerator::DEF_FEATURE_TOL.

See also: FeatureProperty::TOLERANCE

◆ getFeatureTolerance()

double CDPL::Pharm::AromaticFeatureGenerator::getFeatureTolerance ( ) const

Returns the value of the feature tolerance property that gets set on newly generated features.

Returns: The value of the feature tolerance property.

See also: FeatureProperty::TOLERANCE

◆ operator=()

AromaticFeatureGenerator& CDPL::Pharm::AromaticFeatureGenerator::operator= ( const AromaticFeatureGenerator & gen )

Replaces the current set include/exclude patterns and attributes by a copy of the AromaticFeatureGenerator instance gen.

Parameters

gen	The `AromaticFeatureGenerator` instance to copy.

Returns: A reference to itself.

◆ clone()

FeatureGenerator::SharedPointer CDPL::Pharm::AromaticFeatureGenerator::clone ( ) const

virtual

Creates a deep copy of the AromaticFeatureGenerator instance.

Returns: A smart pointer to the cloned feature generator.

Implements CDPL::Pharm::FeatureGenerator.

Member Data Documentation

◆ DEF_FEATURE_TOL

constexpr double CDPL::Pharm::AromaticFeatureGenerator::DEF_FEATURE_TOL = 0.9

staticconstexpr

Default value for the feature tolerance property of generated aromatic features.

◆ DEF_FEATURE_TYPE

constexpr unsigned int CDPL::Pharm::AromaticFeatureGenerator::DEF_FEATURE_TYPE = FeatureType::AROMATIC

staticconstexpr

Default value for the feature type property of generated aromatic features (Pharm::FeatureType::AROMATIC).

◆ DEF_FEATURE_GEOM

constexpr unsigned int CDPL::Pharm::AromaticFeatureGenerator::DEF_FEATURE_GEOM = FeatureGeometry::PLANE

staticconstexpr

Default value for the feature geometry property of generated aromatic features (Pharm::FeatureGeometry::PLANE).

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

AromaticFeatureGenerator.hpp

Public Member Functions

Static Public Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ AromaticFeatureGenerator() [1/3]

◆ AromaticFeatureGenerator() [2/3]

◆ AromaticFeatureGenerator() [3/3]

◆ ~AromaticFeatureGenerator()

Member Function Documentation

◆ setFeatureType()

◆ getFeatureType()

◆ setFeatureGeometry()

◆ getFeatureGeometry()

◆ setFeatureTolerance()

◆ getFeatureTolerance()

◆ operator=()

◆ clone()

Member Data Documentation

◆ DEF_FEATURE_TOL

◆ DEF_FEATURE_TYPE

◆ DEF_FEATURE_GEOM