Chemical Data Processing Library Python API - Version 1.1.1
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DefaultPharmacophoreGenerator. More...
Classes | |
class | Configuration |
Flags controlling feature generation. More... | |
Public Member Functions | |
None | __init__ (int config=CDPL.Pharm.Configuration.DEFAULT_CONFIG) |
Constructs the DefaultPharmacophoreGenerator instance. | |
None | __init__ (Chem.MolecularGraph molgraph, Pharmacophore pharm, int config=CDPL.Pharm.Configuration.DEFAULT_CONFIG) |
Perceives all pharmacophore features of the molecular graph a\ molgraph and adds them to the pharmacophore pharm. More... | |
None | __init__ (DefaultPharmacophoreGenerator gen) |
Initializes a copy of the DefaultPharmacophoreGenerator instance gen. More... | |
None | applyConfiguration (int config) |
Public Member Functions inherited from CDPL.Pharm.PharmacophoreGenerator | |
None | __init__ () |
Constructs the PharmacophoreGenerator instance. | |
None | __init__ (PharmacophoreGenerator gen) |
Initializes a copy of the PharmacophoreGenerator instance gen. More... | |
int | getObjectID () |
Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
None | generate (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... | |
PharmacophoreGenerator | clone () |
None | setAtom3DCoordinatesFunction (Chem.Atom3DCoordinatesFunction func) |
Specifies a function for the retrieval of atom 3D-coordinates for feature generation. More... | |
Chem.Atom3DCoordinatesFunction | getAtom3DCoordinatesFunction () |
Returns the function that was registered for the retrieval of atom 3D-coordinates. More... | |
None | setFeatureGenerator (int type, FeatureGenerator ftr_gen) |
Specifies a Pharm.FeatureGenerator instance that gets used for the generation of the specified type of features. More... | |
None | removeFeatureGenerator (int type) |
Removes the Pharm.FeatureGenerator instance for the specified type of features. More... | |
FeatureGenerator | getFeatureGenerator (int type) |
Returns the Pharm.FeatureGenerator instance that was registered for the generation of the specified type of features. More... | |
None | enableFeature (int type, bool enable) |
Enables or disables the generation of features of the specified type. More... | |
bool | isFeatureEnabled (int ft_type) |
bool | clearEnabledFeatures (int self) |
PharmacophoreGenerator | assign (PharmacophoreGenerator gen) |
Replaces the current state of self with a copy of the state of the PharmacophoreGenerator instance gen. More... | |
Additional Inherited Members | |
Properties inherited from CDPL.Pharm.PharmacophoreGenerator | |
objectID = property(getObjectID) | |
atomCoordsFunction = property(getAtom3DCoordinatesFunction, setAtom3DCoordinatesFunction) | |
None CDPL.Pharm.DefaultPharmacophoreGenerator.__init__ | ( | Chem.MolecularGraph | molgraph, |
Pharmacophore | pharm, | ||
int | config = CDPL.Pharm.Configuration.DEFAULT_CONFIG |
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Perceives all pharmacophore features of the molecular graph a\ molgraph and adds them to the pharmacophore pharm.
molgraph | The molecular graph for which to perceive the features. |
pharm | The output pharmacophore where to add the generated features. |
config | Feature generation configuration. |
None CDPL.Pharm.DefaultPharmacophoreGenerator.__init__ | ( | DefaultPharmacophoreGenerator | gen | ) |
Initializes a copy of the DefaultPharmacophoreGenerator instance gen.
gen | The DefaultPharmacophoreGenerator instance to copy. |
None CDPL.Pharm.DefaultPharmacophoreGenerator.applyConfiguration | ( | int | config | ) |
config |