MoleculeAutoCorr2DDescriptorCalculator.
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◆ __init__() [1/2]
Initializes a copy of the MoleculeAutoCorr2DDescriptorCalculator instance calc.
- Parameters
-
calc | The MoleculeAutoCorr2DDescriptorCalculator instance to copy. |
◆ __init__() [2/2]
Initializes the MoleculeAutoCorr2DDescriptorCalculator instance.
- Parameters
-
◆ getObjectID()
int CDPL.Descr.MoleculeAutoCorr2DDescriptorCalculator.getObjectID |
( |
| ) |
|
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python MoleculeAutoCorr2DDescriptorCalculator 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 MoleculeAutoCorr2DDescriptorCalculator 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()
.
- Returns
- The numeric ID of the internally referenced C++ class instance.
◆ assign()
Replaces the current state of self with a copy of the state of the MoleculeAutoCorr2DDescriptorCalculator instance calc.
- Parameters
-
calc | The MoleculeAutoCorr2DDescriptorCalculator instance to copy. |
- Returns
- self
◆ setMaxDistance()
None CDPL.Descr.MoleculeAutoCorr2DDescriptorCalculator.setMaxDistance |
( |
int |
max_dist | ) |
|
Allows to specify that maximum bond path length to consider.
- Parameters
-
max_dist | The maximum considered bond path length. |
- Note
- The default value is 15.
◆ getMaxDistance()
int CDPL.Descr.MoleculeAutoCorr2DDescriptorCalculator.getMaxDistance |
( |
| ) |
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Returns the maximum considered bond path length.
- Returns
- The maximum considered bond path length.
◆ setMode()
None CDPL.Descr.MoleculeAutoCorr2DDescriptorCalculator.setMode |
( |
Mode |
max_dist | ) |
|
◆ getMode()
Mode CDPL.Descr.MoleculeAutoCorr2DDescriptorCalculator.getMode |
( |
| ) |
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◆ setAtomPairWeightFunction()
Allows to specify a custom atom pair weight function.
- Parameters
-
func | A AtomPairWeightFunction instance that wraps the target function. |
◆ calculate()