MoleculeAutoCorr3DDescriptorCalculator.
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◆ __init__() [1/2]
Initializes a copy of the MoleculeAutoCorr3DDescriptorCalculator instance calc.
- Parameters
-
calc | The MoleculeAutoCorr3DDescriptorCalculator instance to copy. |
◆ __init__() [2/2]
Initializes the MoleculeAutoCorr3DDescriptorCalculator instance.
- Parameters
-
◆ getObjectID()
int CDPL.Descr.MoleculeAutoCorr3DDescriptorCalculator.getObjectID |
( |
| ) |
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Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python MoleculeAutoCorr3DDescriptorCalculator 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 MoleculeAutoCorr3DDescriptorCalculator 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 MoleculeAutoCorr3DDescriptorCalculator instance calc.
- Parameters
-
calc | The MoleculeAutoCorr3DDescriptorCalculator instance to copy. |
- Returns
- self
◆ setAtom3DCoordinatesFunction()
Allows to specify the atom coordinates function.
- Parameters
-
func | A Atom3DCoordinatesFunction instance that wraps the target function. |
- Note
- The coordinates function must be specified before calling calculate(), otherwise a zero distance for each atom pair will be used for the calculation.
◆ setAtomPairWeightFunction()
Allows to specify a custom atom pair weight function.
- Parameters
-
func | A AtomPairWeightFunction instance that wraps the target function. |
◆ setNumSteps()
None CDPL.Descr.MoleculeAutoCorr3DDescriptorCalculator.setNumSteps |
( |
int |
num_steps | ) |
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Sets the number of desired radius incrementation steps.
The number of performed radius incrementation steps defines the size of the calculated descriptor vector which is equal to the number of steps.
- Parameters
-
num_steps | The number of radius incrementation steps. |
- Note
- The default number of steps is 99.
◆ getNumSteps()
int CDPL.Descr.MoleculeAutoCorr3DDescriptorCalculator.getNumSteps |
( |
| ) |
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Returns the number of performed radius incrementation steps.
- Returns
- The number of performed radius incrementation steps.
◆ setRadiusIncrement()
None CDPL.Descr.MoleculeAutoCorr3DDescriptorCalculator.setRadiusIncrement |
( |
float |
radius_inc | ) |
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Sets the radius step size between successive descriptor vector elements.
- Parameters
-
radius_inc | The radius step size. |
- Note
- The default radius step size is 0.1Å.
◆ getRadiusIncrement()
float CDPL.Descr.MoleculeAutoCorr3DDescriptorCalculator.getRadiusIncrement |
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| ) |
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Returns the radius step size between successive AutoCorr3D code elements.
- Returns
- The applied radius step size.
◆ setStartRadius()
None CDPL.Descr.MoleculeAutoCorr3DDescriptorCalculator.setStartRadius |
( |
float |
start_radius | ) |
|
Sets the starting value of the radius.
- Parameters
-
start_radius | The starting value of the radius. |
- Note
- The default starting radius is 0.0Å.
◆ getStartRadius()
float CDPL.Descr.MoleculeAutoCorr3DDescriptorCalculator.getStartRadius |
( |
| ) |
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Returns the starting value of the radius.
- Returns
- The current radius starting value.
◆ calculate()