#include <HBondDonorFeatureGenerator.hpp>

Inheritance diagram for CDPL::Pharm::HBondDonorFeatureGenerator:

Public Member Functions
	HBondDonorFeatureGenerator (bool static_h_bonds)
	Constructs the `HBondDonorFeatureGenerator` instance. More...

	HBondDonorFeatureGenerator (const Chem::MolecularGraph &molgraph, Pharmacophore &pharm, bool static_h_bonds)
	Perceives the hydrogen bond donor 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

HBondDonorFeatureGenerator.

Constructor & Destructor Documentation

◆ HBondDonorFeatureGenerator() [1/2]

CDPL::Pharm::HBondDonorFeatureGenerator::HBondDonorFeatureGenerator ( bool static_h_bonds )

Constructs the HBondDonorFeatureGenerator instance.

Parameters

static_h_bonds true if hydrogens on donor atoms connected via rotatable bonds should be considered static and emitted features modeled as defined vectors, and false otherwise.

◆ HBondDonorFeatureGenerator() [2/2]

CDPL::Pharm::HBondDonorFeatureGenerator::HBondDonorFeatureGenerator	(	const Chem::MolecularGraph &	molgraph,
		Pharmacophore &	pharm,
		bool	static_h_bonds
	)

Perceives the hydrogen bond donor 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.
static_h_bonds	`true` if hydrogens on donor atoms connected via rotatable bonds should be considered static and emitted features modeled as defined vectors, and `false` otherwise.

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

HBondDonorFeatureGenerator.hpp

Public Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ HBondDonorFeatureGenerator() [1/2]

◆ HBondDonorFeatureGenerator() [2/2]