CDPL::GRAIL Namespace Reference

Contains classes and functions related to the GRAIL method [GRAIL]. More...

Namespaces
	AttributedGridProperty
	Provides keys for built-in Grid::AttributedGrid properties.
	AttributedGridPropertyDefault
	Provides default values for built-in Grid::AttributedGrid properties.
	FeatureType
	Provides constants for the specification of pharmacophore feature types with extensions for H-bond acceptors and donors.

Classes
class	AtomDensityGridCalculator
	AtomDensityGridCalculator. More...
class	BindingAffinityCalculator
	BindingAffinityCalculator. More...
class	BuriednessGridCalculator
	BuriednessGridCalculator. More...
class	BuriednessScore
	BuriednessScore. More...
class	FeatureInteractionScoreGridCalculator
	FeatureInteractionScoreGridCalculator. More...
class	GeneralizedBellAtomDensity
	GeneralizedBellAtomDensity. More...
class	GRAILDataSetGenerator
	GRAILDataSetGenerator. More...
class	GRAILDescriptorCalculator
	GRAILDescriptorCalculator. More...
class	GRAILXDescriptorCalculator
	GRAILXDescriptorCalculator. More...

Functions
CDPL_GRAIL_API unsigned int	getFeatureType (const Grid::AttributedGrid &grid)
CDPL_GRAIL_API void	setFeatureType (Grid::AttributedGrid &grid, unsigned int type)
CDPL_GRAIL_API void	clearFeatureType (Grid::AttributedGrid &grid)
CDPL_GRAIL_API bool	hasFeatureType (const Grid::AttributedGrid &grid)
CDPL_GRAIL_API unsigned int	getTargetFeatureType (const Grid::AttributedGrid &grid)
CDPL_GRAIL_API void	setTargetFeatureType (Grid::AttributedGrid &grid, unsigned int type)
CDPL_GRAIL_API void	clearTargetFeatureType (Grid::AttributedGrid &grid)
CDPL_GRAIL_API bool	hasTargetFeatureType (const Grid::AttributedGrid &grid)
CDPL_GRAIL_API unsigned int	perceiveExtendedType (const Pharm::Feature &feature, bool lig_side)
CDPL_GRAIL_API void	prepareForGRAILDescriptorCalculation (Chem::Molecule &mol, bool std_prot_state=false)

Detailed Description

Contains classes and functions related to the GRAIL method [GRAIL].

Function Documentation

getFeatureType()

CDPL_GRAIL_API unsigned int CDPL::GRAIL::getFeatureType

(

const Grid::AttributedGrid &

grid

)

setFeatureType()

CDPL_GRAIL_API void CDPL::GRAIL::setFeatureType	(	Grid::AttributedGrid &	grid,
		unsigned int	type
	)

clearFeatureType()

CDPL_GRAIL_API void CDPL::GRAIL::clearFeatureType

(

Grid::AttributedGrid &

grid

)

hasFeatureType()

CDPL_GRAIL_API bool CDPL::GRAIL::hasFeatureType

(

const Grid::AttributedGrid &

grid

)

getTargetFeatureType()

CDPL_GRAIL_API unsigned int CDPL::GRAIL::getTargetFeatureType

(

const Grid::AttributedGrid &

grid

)

setTargetFeatureType()

CDPL_GRAIL_API void CDPL::GRAIL::setTargetFeatureType	(	Grid::AttributedGrid &	grid,
		unsigned int	type
	)

clearTargetFeatureType()

CDPL_GRAIL_API void CDPL::GRAIL::clearTargetFeatureType

(

Grid::AttributedGrid &

grid

)

hasTargetFeatureType()

CDPL_GRAIL_API bool CDPL::GRAIL::hasTargetFeatureType

(

const Grid::AttributedGrid &

grid

)

perceiveExtendedType()

CDPL_GRAIL_API unsigned int CDPL::GRAIL::perceiveExtendedType	(	const Pharm::Feature &	feature,
		bool	lig_side
	)

prepareForGRAILDescriptorCalculation()

CDPL_GRAIL_API void CDPL::GRAIL::prepareForGRAILDescriptorCalculation	(	Chem::Molecule &	mol,
		bool	std_prot_state = false
	)