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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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Inheritance diagram for CDPL.Chem.SpatialAtomAlignment:Properties | |
| 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.Chem.SpatialAtomAlignment.__init__ | ( | SpatialAtomAlignment | alignment | ) |
Initializes a copy of the SpatialAtomAlignment instance alignment.
| alignment | The SpatialAtomAlignment instance to copy. |
| int CDPL.Chem.SpatialAtomAlignment.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python SpatialAtomAlignment instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two SpatialAtomAlignment instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().
| None CDPL.Chem.SpatialAtomAlignment.setEntityMatchFunction | ( | ForceField.InteractionFilterFunction2 | func | ) |
| func |
| ForceField.InteractionFilterFunction2 CDPL.Chem.SpatialAtomAlignment.getEntityMatchFunction | ( | ) |
| None CDPL.Chem.SpatialAtomAlignment.setEntityPairMatchFunction | ( | ForceField.InteractionFilterFunction4 | func | ) |
| func |
| ForceField.InteractionFilterFunction4 CDPL.Chem.SpatialAtomAlignment.getEntityPairMatchFunction | ( | ) |
| None CDPL.Chem.SpatialAtomAlignment.setTopAlignmentConstraintFunction | ( | BoolSTPairArrayFunctor | func | ) |
| func |
| BoolSTPairArrayFunctor CDPL.Chem.SpatialAtomAlignment.getTopAlignmentConstraintFunction | ( | ) |
| None CDPL.Chem.SpatialAtomAlignment.setEntity3DCoordinatesFunction | ( | Atom3DCoordinatesFunction | func | ) |
| func |
| Atom3DCoordinatesFunction CDPL.Chem.SpatialAtomAlignment.getEntity3DCoordinatesFunction | ( | ) |
| None CDPL.Chem.SpatialAtomAlignment.setEntityWeightFunction | ( | ForceField.MMFF94AtomChargeFunction | func | ) |
| func |
| ForceField.MMFF94AtomChargeFunction CDPL.Chem.SpatialAtomAlignment.getEntityWeightFunction | ( | ) |
| None CDPL.Chem.SpatialAtomAlignment.performExhaustiveSearch | ( | bool | exhaustive | ) |
| exhaustive |
| bool CDPL.Chem.SpatialAtomAlignment.exhaustiveSearchPerformed | ( | ) |
| None CDPL.Chem.SpatialAtomAlignment.addEntity | ( | Atom | entity, |
| bool | first_set | ||
| ) |
| entity | |
| first_set |
| None CDPL.Chem.SpatialAtomAlignment.clearEntities | ( | bool | first_set | ) |
| first_set |
| int CDPL.Chem.SpatialAtomAlignment.getNumEntities | ( | bool | first_set | ) |
| first_set |
| object CDPL.Chem.SpatialAtomAlignment.getEntities | ( | bool | first_set | ) |
| first_set |
| Atom CDPL.Chem.SpatialAtomAlignment.getEntity | ( | int | idx, |
| bool | first_set | ||
| ) |
| idx | |
| first_set |
| None CDPL.Chem.SpatialAtomAlignment.setMinTopologicalMappingSize | ( | int | min_size | ) |
| min_size |
| int CDPL.Chem.SpatialAtomAlignment.getMinTopologicalMappingSize | ( | ) |
| None CDPL.Chem.SpatialAtomAlignment.reset | ( | ) |
| reset |
| bool CDPL.Chem.SpatialAtomAlignment.nextAlignment | ( | ) |
| Math.Matrix4D CDPL.Chem.SpatialAtomAlignment.getTransform | ( | ) |
| SpatialAtomAlignment CDPL.Chem.SpatialAtomAlignment.assign | ( | SpatialAtomAlignment | alignment | ) |
Replaces the current state of self with a copy of the state of the SpatialAtomAlignment instance alignment.
| alignment | The SpatialAtomAlignment instance to copy. |
| Util.STPairArray CDPL.Chem.SpatialAtomAlignment.getTopologicalMapping | ( | ) |
1.8.20