PharmacophoreGenerator.
More...
#include <PharmacophoreGenerator.hpp>
◆ SharedPointer
◆ PharmacophoreGenerator() [1/2]
CDPL::Pharm::PharmacophoreGenerator::PharmacophoreGenerator |
( |
| ) |
|
Constructs the PharmacophoreGenerator
instance.
◆ PharmacophoreGenerator() [2/2]
◆ ~PharmacophoreGenerator()
virtual CDPL::Pharm::PharmacophoreGenerator::~PharmacophoreGenerator |
( |
| ) |
|
|
inlinevirtual |
◆ operator=()
◆ enableFeature()
void CDPL::Pharm::PharmacophoreGenerator::enableFeature |
( |
unsigned int |
type, |
|
|
bool |
enable |
|
) |
| |
Enables or disables the generation of features of the specified type.
- Parameters
-
type | An identifier for the type of the features to enable/disable. |
enable | true if the generation of the given type of features should be enabled, and false if disabled. |
◆ isFeatureEnabled()
bool CDPL::Pharm::PharmacophoreGenerator::isFeatureEnabled |
( |
unsigned int |
type | ) |
const |
Tells whether the generation of features of the specified type is currently enabled or disabled.
- Parameters
-
type | An identifier for the type of the features. |
- Returns
true
if the generation of the given type of features is enabled, and false
otherwise.
◆ clearEnabledFeatures()
void CDPL::Pharm::PharmacophoreGenerator::clearEnabledFeatures |
( |
| ) |
|
Disables the generation of all types features.
After calling this method, generate() will not produce any new features!
◆ setFeatureGenerator()
Specifies a Pharm::FeatureGenerator instance that gets used for the generation of the specified type of features.
- Parameters
-
type | An identifier for the type of features the generator instance gets used for. |
ftr_gen | The generator instance. |
◆ removeFeatureGenerator()
void CDPL::Pharm::PharmacophoreGenerator::removeFeatureGenerator |
( |
unsigned int |
type | ) |
|
Removes the Pharm::FeatureGenerator instance for the specified type of features.
- Parameters
-
type | An identifier for the type of features for which the generator instance has to be removed. |
◆ getFeatureGenerator()
Returns the Pharm::FeatureGenerator instance that was registered for the generation of the specified type of features.
- Parameters
-
type | An identifier for the type of features of interest. |
- Returns
- The registered generator instance.
◆ generate()
Perceives the enabled pharmacophore features of the molecular graph a\ molgraph and adds them to the pharmacophore pharm.
- Parameters
-
molgraph | The molecular graph for which to perceive the features. |
pharm | The pharmacophore instance where the generated output features get appended. |
append | If false , pharm gets cleared before adding any new features. |
◆ setAtom3DCoordinatesFunction()
Specifies a function for the retrieval of atom 3D-coordinates for feature generation.
- Parameters
-
func | The atom 3D-coordinates function. |
◆ getAtom3DCoordinatesFunction()
Returns the function that was registered for the retrieval of atom 3D-coordinates.
- Returns
- The registered atom 3D-coordinates function.
◆ clone()
SharedPointer CDPL::Pharm::PharmacophoreGenerator::clone |
( |
| ) |
const |
The documentation for this class was generated from the following file: