CDPL::Pharm::PosIonizableFeatureGenerator Class Reference

PosIonizableFeatureGenerator. More...

#include <PosIonizableFeatureGenerator.hpp>

Inheritance diagram for CDPL::Pharm::PosIonizableFeatureGenerator:

Public Member Functions
	PosIonizableFeatureGenerator (bool chgd_groups_only)
	Constructs the PosIonizableFeatureGenerator instance. More...
	PosIonizableFeatureGenerator (const Chem::MolecularGraph &molgraph, Pharmacophore &pharm, bool chgd_groups_only)
	Perceives the positive ionizable group features of the molecular graph a\ molgraph and adds them to the pharmacophore pharm. 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 &pattern, unsigned int type, double tol, unsigned int geom, double length=1.0)
	Appends a new feature include pattern to the current set of patterns. More...
void	addExcludePattern (const Chem::MolecularGraph::SharedPointer &pattern)
	Appends a new feature include 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
Public Member Functions inherited from CDPL::Pharm::FeatureGenerator
	FeatureGenerator ()
	Constructs the FeatureGenerator instance. More...
virtual	~FeatureGenerator ()
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...

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 }
typedef std::shared_ptr< PatternBasedFeatureGenerator >	SharedPointer
Public Types inherited from CDPL::Pharm::FeatureGenerator
typedef std::shared_ptr< FeatureGenerator >	SharedPointer
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
virtual void	addNonPatternFeatures (const Chem::MolecularGraph &molgraph, Pharmacophore &pharm)
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)

Detailed Description

PosIonizableFeatureGenerator.

Constructor & Destructor Documentation

PosIonizableFeatureGenerator() [1/2]

CDPL::Pharm::PosIonizableFeatureGenerator::PosIonizableFeatureGenerator

(

bool

chgd_groups_only

)

Constructs the PosIonizableFeatureGenerator instance.

PosIonizableFeatureGenerator() [2/2]

CDPL::Pharm::PosIonizableFeatureGenerator::PosIonizableFeatureGenerator	(	const Chem::MolecularGraph &	molgraph,
		Pharmacophore &	pharm,
		bool	chgd_groups_only
	)

Perceives the positive ionizable group features of the molecular graph a\ 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.
chgd_groups_only	true if features shall be generated only for charged groups.

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

• PosIonizableFeatureGenerator.hpp