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Chemical Data Processing Library Python API - Version 1.4.0
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Chemical Data Processing Library Python API - Version 1.4.0
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Pharmacophore generator pre-configured with the built-in default set of feature generators. More...
Inheritance diagram for CDPL.Pharm.DefaultPharmacophoreGenerator: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 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) |
| Reconfigures the generator with the given Configuration bitmask. More... | |
| Public Member Functions inherited from CDPL.Pharm.PharmacophoreGenerator | |
| None | __init__ () |
Constructs the PharmacophoreGenerator instance. | |
| None | __init__ (PharmacophoreGenerator gen) |
Constructs 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 molgraph and adds them to the pharmacophore pharm. More... | |
| PharmacophoreGenerator | clone () |
Creates a deep copy of the PharmacophoreGenerator instance (including all registered feature generators). More... | |
| 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) |
| Copy assignment operator. More... | |
Additional Inherited Members | |
| Properties inherited from CDPL.Pharm.PharmacophoreGenerator | |
| objectID = property(getObjectID) | |
| atomCoordsFunction = property(getAtom3DCoordinatesFunction, setAtom3DCoordinatesFunction) | |
Pharmacophore generator pre-configured with the built-in default set of feature generators.
The default generators cover eight canonical pharmacophore feature types: positive/negative ionizable, hydrophobic, aromatic, H-bond donor/acceptor, and halogen-bond donor/acceptor. The configuration can be adjusted via the Configuration enum (e.g. to restrict ionic-feature generation to explicitly charged groups, or to use static H-donor orientation vectors).
| 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 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 | ) |
Reconfigures the generator with the given Configuration bitmask.
| config | Bitwise combination of Configuration flags. |
1.9.1