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Chemical Data Processing Library Python API - Version 1.1.1
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Chemical Data Processing Library Python API - Version 1.1.1
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PosIonizableFeatureGenerator. More...
Inheritance diagram for CDPL.Pharm.PosIonizableFeatureGenerator:Public Member Functions | |
| None | __init__ (bool chgd_groups_only) |
Constructs the PosIonizableFeatureGenerator instance. | |
| None | __init__ (PosIonizableFeatureGenerator gen) |
| Initializes a copy of the PosIonizableFeatureGenerator instance gen. More... | |
| None | __init__ (Chem.MolecularGraph molgraph, Pharmacophore pharm, bool chgd_groups_only) |
| Perceives the positive ionizable group features of the molecular graph a\ molgraph and adds them to the pharmacophore pharm. More... | |
| PosIonizableFeatureGenerator | assign (PosIonizableFeatureGenerator gen) |
| Replaces the current state of self with a copy of the state of the PosIonizableFeatureGenerator instance gen. More... | |
| Public Member Functions inherited from CDPL.Pharm.PatternBasedFeatureGenerator | |
| None | __init__ () |
Constructs the PatternBasedFeatureGenerator instance. | |
| 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 () |
Additional Inherited Members | |
| Properties inherited from CDPL.Pharm.FeatureGenerator | |
| objectID = property(getObjectID) | |
| atomCoordsFunction = property(getAtom3DCoordinatesFunction, setAtom3DCoordinatesFunction) | |
| None CDPL.Pharm.PosIonizableFeatureGenerator.__init__ | ( | PosIonizableFeatureGenerator | gen | ) |
Initializes a copy of the PosIonizableFeatureGenerator instance gen.
| gen | The PosIonizableFeatureGenerator instance to copy. |
| None CDPL.Pharm.PosIonizableFeatureGenerator.__init__ | ( | Chem.MolecularGraph | molgraph, |
| Pharmacophore | pharm, | ||
| bool | chgd_groups_only | ||
| ) |
Perceives the positive ionizable group 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. |
| chgd_groups_only | True if features shall be generated only for charged groups. |
| PosIonizableFeatureGenerator CDPL.Pharm.PosIonizableFeatureGenerator.assign | ( | PosIonizableFeatureGenerator | gen | ) |
Replaces the current state of self with a copy of the state of the PosIonizableFeatureGenerator instance gen.
| gen | The PosIonizableFeatureGenerator instance to copy. |
1.8.20