Pharmacophore generator pre-configured with the built-in default set of feature generators. More...

#include <DefaultPharmacophoreGenerator.hpp>

Inheritance diagram for CDPL::Pharm::DefaultPharmacophoreGenerator:

Public Types
enum	Configuration { PI_NI_ON_CHARGED_GROUPS_ONLY = 0x1 , STATIC_H_DONORS = 0x2 , DEFAULT_CONFIG = 0 }
	Flags controlling feature generation. More...

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

Public Member Functions
	DefaultPharmacophoreGenerator (int config=DEFAULT_CONFIG)
	Constructs the `DefaultPharmacophoreGenerator` instance. More...

	DefaultPharmacophoreGenerator (const Chem::MolecularGraph &molgraph, Pharmacophore &pharm, int config=DEFAULT_CONFIG)
	Perceives all pharmacophore features of the molecular graph molgraph and adds them to the pharmacophore pharm. More...

void	applyConfiguration (int config)
	Reconfigures the generator with the given Configuration bitmask. More...

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

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

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

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

void	enableFeature (unsigned int type, bool enable)
	Enables or disables the generation of features of the specified type. More...

bool	isFeatureEnabled (unsigned int type) const
	Tells whether the generation of features of the specified type is currently enabled or disabled. More...

void	clearEnabledFeatures ()
	Disables the generation of all types features. More...

void	setFeatureGenerator (unsigned int type, const FeatureGenerator::SharedPointer &ftr_gen)
	Specifies a Pharm::FeatureGenerator instance that gets used for the generation of the specified type of features. More...

void	removeFeatureGenerator (unsigned int type)
	Removes the Pharm::FeatureGenerator instance for the specified type of features. More...

FeatureGenerator::SharedPointer	getFeatureGenerator (unsigned int type) const
	Returns the Pharm::FeatureGenerator instance that was registered for the generation of the specified type of features. More...

void	generate (const Chem::MolecularGraph &molgraph, Pharmacophore &pharm, bool append=false)
	Perceives the enabled pharmacophore features of the molecular graph molgraph and adds them to the pharmacophore pharm. More...

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

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

SharedPointer	clone () const
	Creates a deep copy of the `PharmacophoreGenerator` instance (including all registered feature generators). More...

Detailed Description

Pharmacophore generator pre-configured with the built-in default set of feature generators.

The default generators cover eight canonical pharmacophore feature types: positive/negative ionizable, hydrophobic, aromatic, H-bond donor/acceptor, and halogen-bond donor/acceptor. The configuration can be adjusted via the Configuration enum (e.g. to restrict ionic-feature generation to explicitly charged groups, or to use static H-donor orientation vectors).

Member Enumeration Documentation

◆ Configuration

enum CDPL::Pharm::DefaultPharmacophoreGenerator::Configuration

Flags controlling feature generation.

Enumerator
PI_NI_ON_CHARGED_GROUPS_ONLY	If set, ionic features are only generated for explicitely charged atoms/groups.
STATIC_H_DONORS	If set, the HBD feature representation will always be a defined vector from the hydrogen donor heavy atom to the hydrogen atom.
DEFAULT_CONFIG	Default configuration.

Constructor & Destructor Documentation

◆ DefaultPharmacophoreGenerator() [1/2]

CDPL::Pharm::DefaultPharmacophoreGenerator::DefaultPharmacophoreGenerator ( int config = DEFAULT_CONFIG )

Constructs the DefaultPharmacophoreGenerator instance.

◆ DefaultPharmacophoreGenerator() [2/2]

CDPL::Pharm::DefaultPharmacophoreGenerator::DefaultPharmacophoreGenerator	(	const Chem::MolecularGraph &	molgraph,
		Pharmacophore &	pharm,
		int	config = `DEFAULT_CONFIG`
	)

Perceives all pharmacophore 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.
config	Feature generation configuration.

Member Function Documentation

◆ applyConfiguration()

void CDPL::Pharm::DefaultPharmacophoreGenerator::applyConfiguration ( int config )

Reconfigures the generator with the given Configuration bitmask.

Parameters

config Bitwise combination of Configuration flags.

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

DefaultPharmacophoreGenerator.hpp

Public Types

Public Member Functions