 |
Chemical Data Processing Library Python API - Version 1.1.1
|
|
Chemical Data Processing Library Python API - Version 1.1.1
|
AromaticFeatureGenerator. More...
Inheritance diagram for CDPL.Pharm.AromaticFeatureGenerator:Public Member Functions | |
| None | __init__ () |
Constructs the AromaticFeatureGenerator instance. | |
| None | __init__ (AromaticFeatureGenerator gen) |
Constructs a copy of the AromaticFeatureGenerator instance gen. More... | |
| None | __init__ (Chem.MolecularGraph molgraph, Pharmacophore pharm) |
| Perceives aromatic ring features of the molecular graph a\ molgraph and adds them to the pharmacophore pharm. More... | |
| None | setFeatureType (int type) |
| Specifies the value of the feature type property that has to be set on newly generated features. More... | |
| None | setFeatureGeometry (int geom) |
| Specifies the value of the feature geometry property that has to be set on newly generated features. More... | |
| None | setFeatureTolerance (float tol) |
| Specifies the value of the feature tolerance property that has to be set on newly generated features. More... | |
| int | getFeatureType () |
| Returns the value of the feature type property that gets set on newly generated features. More... | |
| int | getFeatureGeometry () |
| Returns the value of the feature geometry property that gets set on newly generated features. More... | |
| float | getFeatureTolerance () |
| Returns the value of the feature tolerance property that gets set on newly generated features. More... | |
| AromaticFeatureGenerator | assign (AromaticFeatureGenerator gen) |
Replaces the current set include/exclude patterns and attributes by a copy of the AromaticFeatureGenerator instance gen. More... | |
| Public Member Functions inherited from CDPL.Pharm.PatternBasedFeatureGenerator | |
| None | __init__ (PatternBasedFeatureGenerator gen) |
Constructs a copy of the PatternBasedFeatureGenerator instance gen. More... | |
| None | addIncludePattern (Chem.MolecularGraph pattern, int type, float tol, int geom, float length=1.0) |
| Appends a new feature include pattern to the current set of patterns. More... | |
| None | addExcludePattern (Chem.MolecularGraph pattern) |
| Appends a new feature include pattern to the current set of patterns. More... | |
| None | clearIncludePatterns () |
| Clears the current set of include patterns. | |
| None | clearExcludePatterns () |
| Clears the current set of exclude patterns. | |
| PatternBasedFeatureGenerator | assign (PatternBasedFeatureGenerator gen) |
Replaces the current set include/exclude patterns by the patterns in the PatternBasedFeatureGenerator instance gen. More... | |
| None | generate (Chem.MolecularGraph molgraph, Pharmacophore pharm) |
| Perceives pharmacophore features according to the specified include/exclude patterns and adds them to the pharmacophore pharm. More... | |
| None | __call__ (Chem.MolecularGraph molgraph, Pharmacophore pharm) |
| Public Member Functions inherited from CDPL.Pharm.FeatureGenerator | |
| int | getObjectID () |
| Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
| None | setAtom3DCoordinatesFunction (Chem.Atom3DCoordinatesFunction func) |
| Specifies a function for the retrieval of atom 3D-coordinates. More... | |
| Chem.Atom3DCoordinatesFunction | getAtom3DCoordinatesFunction () |
| Returns the function that was registered for the retrieval of atom 3D-coordinates. More... | |
| FeatureGenerator | clone () |
Static Public Attributes | |
| float | DEF_FEATURE_TOL = 0.9 |
| int | DEF_FEATURE_TYPE = 2 |
| int | DEF_FEATURE_GEOM = 3 |
Properties | |
| featureType = property(getFeatureType, setFeatureType) | |
| featureGeometry = property(getFeatureGeometry, setFeatureGeometry) | |
| featureTolerance = property(getFeatureTolerance, setFeatureTolerance) | |
| Properties inherited from CDPL.Pharm.FeatureGenerator | |
| objectID = property(getObjectID) | |
| atomCoordsFunction = property(getAtom3DCoordinatesFunction, setAtom3DCoordinatesFunction) | |
| None CDPL.Pharm.AromaticFeatureGenerator.__init__ | ( | AromaticFeatureGenerator | gen | ) |
Constructs a copy of the AromaticFeatureGenerator instance gen.
| gen | The AromaticFeatureGenerator instance to copy. |
| None CDPL.Pharm.AromaticFeatureGenerator.__init__ | ( | Chem.MolecularGraph | molgraph, |
| Pharmacophore | pharm | ||
| ) |
Perceives aromatic ring 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. |
| None CDPL.Pharm.AromaticFeatureGenerator.setFeatureType | ( | int | type | ) |
Specifies the value of the feature type property that has to be set on newly generated features.
| type | The value of the feature type property. |
| None CDPL.Pharm.AromaticFeatureGenerator.setFeatureGeometry | ( | int | geom | ) |
Specifies the value of the feature geometry property that has to be set on newly generated features.
| geom | The value of the feature geometry property. |
| None CDPL.Pharm.AromaticFeatureGenerator.setFeatureTolerance | ( | float | tol | ) |
Specifies the value of the feature tolerance property that has to be set on newly generated features.
| tol | The value of the feature tolerance property. |
| int CDPL.Pharm.AromaticFeatureGenerator.getFeatureType | ( | ) |
Returns the value of the feature type property that gets set on newly generated features.
| int CDPL.Pharm.AromaticFeatureGenerator.getFeatureGeometry | ( | ) |
Returns the value of the feature geometry property that gets set on newly generated features.
| float CDPL.Pharm.AromaticFeatureGenerator.getFeatureTolerance | ( | ) |
Returns the value of the feature tolerance property that gets set on newly generated features.
| AromaticFeatureGenerator CDPL.Pharm.AromaticFeatureGenerator.assign | ( | AromaticFeatureGenerator | gen | ) |
Replaces the current set include/exclude patterns and attributes by a copy of the AromaticFeatureGenerator instance gen.
| gen | The AromaticFeatureGenerator instance to copy. |
1.8.20