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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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PharmacophoreAlignment. More...
Inheritance diagram for CDPL.Pharm.PharmacophoreAlignment:Public Member Functions | |
| None | __init__ (bool query_mode) |
Constructs the PharmacophoreAlignment instance. More... | |
| None | __init__ (PharmacophoreAlignment alignment) |
| Initializes a copy of the PharmacophoreAlignment instance alignment. More... | |
| None | addFeatures (FeatureContainer cntnr, bool first_set) |
| Adds the features of the feature container cntnr to the specified alignment feature set. More... | |
| PharmacophoreAlignment | assign (PharmacophoreAlignment alignment) |
| Replaces the current state of self with a copy of the state of the PharmacophoreAlignment instance alignment. More... | |
| Public Member Functions inherited from CDPL.Pharm.SpatialFeatureAlignment | |
| None | __init__ () |
| Initializes the SpatialFeatureAlignment instance. | |
| None | __init__ (SpatialFeatureAlignment alignment) |
| Initializes a copy of the SpatialFeatureAlignment instance alignment. More... | |
| int | getObjectID () |
| Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
| None | setEntityMatchFunction (BoolFeature2Functor func) |
| BoolFeature2Functor | getEntityMatchFunction () |
| None | setEntityPairMatchFunction (BoolFeature4Functor func) |
| BoolFeature4Functor | getEntityPairMatchFunction () |
| None | setTopAlignmentConstraintFunction (Chem.BoolSTPairArrayFunctor func) |
| Chem.BoolSTPairArrayFunctor | getTopAlignmentConstraintFunction () |
| None | setEntity3DCoordinatesFunction (Feature3DCoordinatesFunction func) |
| Feature3DCoordinatesFunction | getEntity3DCoordinatesFunction () |
| None | setEntityWeightFunction (DoubleFeatureFunctor func) |
| DoubleFeatureFunctor | getEntityWeightFunction () |
| None | performExhaustiveSearch (bool exhaustive) |
| bool | exhaustiveSearchPerformed () |
| None | addEntity (Feature entity, bool first_set) |
| None | clearEntities (bool first_set) |
| int | getNumEntities (bool first_set) |
| object | getEntities (bool first_set) |
| Feature | getEntity (int idx, bool first_set) |
| None | setMinTopologicalMappingSize (int min_size) |
| int | getMinTopologicalMappingSize () |
| None | reset () |
| bool | nextAlignment () |
| Math.Matrix4D | getTransform () |
| SpatialFeatureAlignment | assign (SpatialFeatureAlignment alignment) |
| Replaces the current state of self with a copy of the state of the SpatialFeatureAlignment instance alignment. More... | |
| Util.STPairArray | getTopologicalMapping () |
Additional Inherited Members | |
| Properties inherited from CDPL.Pharm.SpatialFeatureAlignment | |
| objectID = property(getObjectID) | |
| topMapping = property(getTopologicalMapping) | |
| minTopologicalMappingSize = property(getMinTopologicalMappingSize, setMinTopologicalMappingSize) | |
| exhaustiveSearch = property(exhaustiveSearchPerformed, performExhaustiveSearch) | |
| transform = property(getTransform) | |
| entityMatchFunction = property(getEntityMatchFunction, setEntityMatchFunction) | |
| entityPairMatchFunction = property(getEntityPairMatchFunction, setEntityPairMatchFunction) | |
| topAlignmentConstraintFunction = property(getTopAlignmentConstraintFunction, setTopAlignmentConstraintFunction) | |
| entityCoordsFunction = property(getEntity3DCoordinatesFunction, setEntity3DCoordinatesFunction) | |
| entityWeightFunction = property(getEntityWeightFunction, setEntityWeightFunction) | |
| None CDPL.Pharm.PharmacophoreAlignment.__init__ | ( | bool | query_mode | ) |
Constructs the PharmacophoreAlignment instance.
| query_mode | If True, the features of the first set are interpreted as a query pharmacophore and the features of the second have to match this query after alignment. If False, there is no distinction between the features of the first and second set in various performed intermediate checks. |
| None CDPL.Pharm.PharmacophoreAlignment.__init__ | ( | PharmacophoreAlignment | alignment | ) |
Initializes a copy of the PharmacophoreAlignment instance alignment.
| alignment | The PharmacophoreAlignment instance to copy. |
| None CDPL.Pharm.PharmacophoreAlignment.addFeatures | ( | FeatureContainer | cntnr, |
| bool | first_set | ||
| ) |
Adds the features of the feature container cntnr to the specified alignment feature set.
| cntnr | The feature container containing features to add. |
| first_set | If True, the features are added to the first feature set, if False to the second one. |
| PharmacophoreAlignment CDPL.Pharm.PharmacophoreAlignment.assign | ( | PharmacophoreAlignment | alignment | ) |
Replaces the current state of self with a copy of the state of the PharmacophoreAlignment instance alignment.
| alignment | The PharmacophoreAlignment instance to copy. |
1.8.20