Chemical Data Processing Library Python API - Version 1.1.1
Classes | Functions
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