CDPL.GRAIL Package Reference

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

Classes
class	AtomDensityGridCalculator
	AtomDensityGridCalculator. More...
class	AttributedGridProperty
	Provides keys for built-in Grid.AttributedGrid properties. More...
class	AttributedGridPropertyDefault
	Provides default values for built-in Grid.AttributedGrid properties. More...
class	BindingAffinityCalculator
	BindingAffinityCalculator. More...
class	BuriednessGridCalculator
	BuriednessGridCalculator. More...
class	BuriednessScore
	BuriednessScore. More...
class	DoubleVector3DFeatureFunctor
class	FeatureInteractionScoreGridCalculator
	FeatureInteractionScoreGridCalculator. More...
class	FeatureType
	Provides constants for the specification of pharmacophore feature types with extensions for H-bond acceptors and donors. More...
class	GeneralizedBellAtomDensity
	GeneralizedBellAtomDensity. More...
class	GRAILDataSetGenerator
	GRAILDataSetGenerator. More...
class	GRAILDescriptorCalculator
	GRAILDescriptorCalculator. More...
class	GRAILXDescriptorCalculator
	GRAILXDescriptorCalculator. More...
class	VoidPharmacophoreFunctor

Functions
None	clearFeatureType (Grid.AttributedGrid grid)
bool	hasFeatureType (Grid.AttributedGrid grid)
int	getFeatureType (Grid.AttributedGrid grid)
None	clearTargetFeatureType (Grid.AttributedGrid grid)
bool	hasTargetFeatureType (Grid.AttributedGrid grid)
int	getTargetFeatureType (Grid.AttributedGrid grid)
None	setTargetFeatureType (Grid.AttributedGrid grid, int type)
None	setFeatureType (Grid.AttributedGrid grid, int type)
int	perceiveExtendedType (Pharm.Feature feature, bool ligand)
None	prepareForGRAILDescriptorCalculation (Chem.Molecule mol, bool std_prot_state=False)

Detailed Description

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

Function Documentation

clearFeatureType()

None CDPL.GRAIL.clearFeatureType

(

Grid.AttributedGrid

grid

)

Parameters

grid

hasFeatureType()

bool CDPL.GRAIL.hasFeatureType

(

Grid.AttributedGrid

grid

)

Parameters

grid

Returns

getFeatureType()

int CDPL.GRAIL.getFeatureType

(

Grid.AttributedGrid

grid

)

Parameters

grid

Returns

clearTargetFeatureType()

None CDPL.GRAIL.clearTargetFeatureType

(

Grid.AttributedGrid

grid

)

Parameters

grid

hasTargetFeatureType()

bool CDPL.GRAIL.hasTargetFeatureType

(

Grid.AttributedGrid

grid

)

Parameters

grid

Returns

getTargetFeatureType()

int CDPL.GRAIL.getTargetFeatureType

(

Grid.AttributedGrid

grid

)

Parameters

grid

Returns

setTargetFeatureType()

None CDPL.GRAIL.setTargetFeatureType	(	Grid.AttributedGrid	grid,
		int	type
	)

Parameters

grid
type

setFeatureType()

None CDPL.GRAIL.setFeatureType	(	Grid.AttributedGrid	grid,
		int	type
	)

Parameters

grid
type

perceiveExtendedType()

int CDPL.GRAIL.perceiveExtendedType	(	Pharm.Feature	feature,
		bool	ligand
	)

Parameters

feature
ligand

Returns

prepareForGRAILDescriptorCalculation()

None CDPL.GRAIL.prepareForGRAILDescriptorCalculation	(	Chem.Molecule	mol,
		bool	std_prot_state = False
	)

Parameters

mol
std_prot_state