Chemical Data Processing Library C++ API - Version 1.1.1
Namespaces | Classes | Functions
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 
)