PharmacophoreGenerator.
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◆ __init__()
Initializes a copy of the PharmacophoreGenerator instance gen.
- Parameters
-
gen | The PharmacophoreGenerator instance to copy. |
◆ getObjectID()
int CDPL.Pharm.PharmacophoreGenerator.getObjectID |
( |
| ) |
|
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python PharmacophoreGenerator instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b
thus cannot tell reliably whether the two PharmacophoreGenerator instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID()
.
- Returns
- The numeric ID of the internally referenced C++ class 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. |
◆ clone()
◆ 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.
◆ setFeatureGenerator()
None CDPL.Pharm.PharmacophoreGenerator.setFeatureGenerator |
( |
int |
type, |
|
|
FeatureGenerator |
ftr_gen |
|
) |
| |
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()
None CDPL.Pharm.PharmacophoreGenerator.removeFeatureGenerator |
( |
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()
FeatureGenerator CDPL.Pharm.PharmacophoreGenerator.getFeatureGenerator |
( |
int |
type | ) |
|
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.
◆ enableFeature()
None CDPL.Pharm.PharmacophoreGenerator.enableFeature |
( |
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 |
( |
int |
ft_type | ) |
|
◆ clearEnabledFeatures()
bool CDPL.Pharm.PharmacophoreGenerator.clearEnabledFeatures |
( |
int |
self | ) |
|
◆ assign()
Replaces the current state of self with a copy of the state of the PharmacophoreGenerator instance gen.
- Parameters
-
gen | The PharmacophoreGenerator instance to copy. |
- Returns
- self