Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | List of all members
CDPL::Pharm::DefaultPharmacophoreGenerator Class Reference

DefaultPharmacophoreGenerator. 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< PharmacophoreGeneratorSharedPointer
 

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 a\ molgraph and adds them to the pharmacophore pharm. More...
 
void applyConfiguration (int config)
 
- Public Member Functions inherited from CDPL::Pharm::PharmacophoreGenerator
 PharmacophoreGenerator ()
 Constructs the PharmacophoreGenerator instance. More...
 
 PharmacophoreGenerator (const PharmacophoreGenerator &gen)
 
virtual ~PharmacophoreGenerator ()
 
PharmacophoreGeneratoroperator= (const PharmacophoreGenerator &gen)
 
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 a\ 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::Atom3DCoordinatesFunctiongetAtom3DCoordinatesFunction () const
 Returns the function that was registered for the retrieval of atom 3D-coordinates. More...
 
SharedPointer clone () const
 

Detailed Description

DefaultPharmacophoreGenerator.

Member Enumeration Documentation

◆ 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 a\ molgraph and adds them to the pharmacophore pharm.

Parameters
molgraphThe molecular graph for which to perceive the features.
pharmThe output pharmacophore where to add the generated features.
configFeature generation configuration.

Member Function Documentation

◆ applyConfiguration()

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

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