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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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Bundle of configuration parameters for raw coordinates generation via class ConfGen.DGStructureGenerator. More...
Inheritance diagram for CDPL.ConfGen.DGStructureGeneratorSettings:Public Member Functions | |
| None | __init__ () |
Constructs the DGStructureGeneratorSettings instance with default configuration parameter values. | |
| None | __init__ (DGStructureGeneratorSettings settings) |
Initializes a copy of the DGStructureGeneratorSettings instance settings. More... | |
| DGStructureGeneratorSettings | assign (DGStructureGeneratorSettings settings) |
Replaces the current state of self with a copy of the state of the DGStructureGeneratorSettings instance settings. More... | |
| DGStructureGeneratorSettings | assign (DGConstraintGeneratorSettings settings) |
Replaces the current state of self with a copy of the state of the DGConstraintGeneratorSettings instance settings. More... | |
| None | setBoxSize (float size) |
| Sets the edge length of the bounding box used by the distance-geometry embedder. More... | |
| float | getBoxSize () |
| Returns the edge length of the bounding box used by the distance-geometry embedder. More... | |
| None | enablePlanarityConstraints (bool enable) |
| Specifies whether planarity (zero-volume) constraints shall be added for sp2 atoms and double/aromatic bonds. More... | |
| bool | enablePlanarityConstraints () |
| Tells whether planarity constraints are enabled. More... | |
| Public Member Functions inherited from CDPL.ConfGen.DGConstraintGeneratorSettings | |
| None | __init__ (DGConstraintGeneratorSettings settings) |
Initializes a copy of the DGConstraintGeneratorSettings instance settings. More... | |
| int | getObjectID () |
| Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
| None | excludeHydrogens (bool exclude) |
| Specifies whether hydrogen atoms shall be excluded from the constraint set. More... | |
| bool | excludeHydrogens () |
| Tells whether hydrogen atoms are excluded from the constraint set. More... | |
| None | regardAtomConfiguration (bool regard) |
| Specifies whether atom stereo center configurations shall be enforced by volume constraints. More... | |
| bool | regardAtomConfiguration () |
| Tells whether atom stereo center configurations are enforced. More... | |
| None | regardBondConfiguration (bool regard) |
| Specifies whether bond stereo center configurations (cis/trans) shall be enforced. More... | |
| bool | regardBondConfiguration () |
| Tells whether bond stereo center configurations are enforced. More... | |
Static Public Attributes | |
| DEFAULT_ = _HIDDEN_VALUE_ | |
| A static instance providing configuration parameter default values. | |
| Static Public Attributes inherited from CDPL.ConfGen.DGConstraintGeneratorSettings | |
| DEFAULT = _HIDDEN_VALUE_ | |
| A static instance providing configuration parameter default values. | |
Properties | |
| boxSize = property(getBoxSize, setBoxSize) | |
| planarityConstraints = property(enablePlanarityConstraints, enablePlanarityConstraints) | |
| Properties inherited from CDPL.ConfGen.DGConstraintGeneratorSettings | |
| objectID = property(getObjectID) | |
| exclHydrogens = property(excludeHydrogens, excludeHydrogens) | |
| regardAtomConfig = property(regardAtomConfiguration, regardAtomConfiguration) | |
| regardBondConfig = property(regardBondConfiguration, regardBondConfiguration) | |
Bundle of configuration parameters for raw coordinates generation via class ConfGen.DGStructureGenerator.
| None CDPL.ConfGen.DGStructureGeneratorSettings.__init__ | ( | DGStructureGeneratorSettings | settings | ) |
Initializes a copy of the DGStructureGeneratorSettings instance settings.
| settings | The DGStructureGeneratorSettings instance to copy. |
| DGStructureGeneratorSettings CDPL.ConfGen.DGStructureGeneratorSettings.assign | ( | DGStructureGeneratorSettings | settings | ) |
Replaces the current state of self with a copy of the state of the DGStructureGeneratorSettings instance settings.
| settings | The DGStructureGeneratorSettings instance to copy. |
| DGStructureGeneratorSettings CDPL.ConfGen.DGStructureGeneratorSettings.assign | ( | DGConstraintGeneratorSettings | settings | ) |
Replaces the current state of self with a copy of the state of the DGConstraintGeneratorSettings instance settings.
| settings | The DGConstraintGeneratorSettings instance to copy. |
Reimplemented from CDPL.ConfGen.DGConstraintGeneratorSettings.
| None CDPL.ConfGen.DGStructureGeneratorSettings.setBoxSize | ( | float | size | ) |
Sets the edge length of the bounding box used by the distance-geometry embedder.
| size | The new bounding-box edge length. |
| float CDPL.ConfGen.DGStructureGeneratorSettings.getBoxSize | ( | ) |
Returns the edge length of the bounding box used by the distance-geometry embedder.
| None CDPL.ConfGen.DGStructureGeneratorSettings.enablePlanarityConstraints | ( | bool | enable | ) |
Specifies whether planarity (zero-volume) constraints shall be added for sp2 atoms and double/aromatic bonds.
| enable | If True, planarity constraints are added. |
| bool CDPL.ConfGen.DGStructureGeneratorSettings.enablePlanarityConstraints | ( | ) |
Tells whether planarity constraints are enabled.
True if planarity constraints are enabled, and False otherwise. 
1.9.1