Chemical Data Processing Library Python API - Version 1.1.1
Classes | Public Member Functions | Static Public Attributes | Properties | List of all members
CDPL.Shape.ScreeningSettings Class Reference
+ Inheritance diagram for CDPL.Shape.ScreeningSettings:

Classes

class  AlignmentMode
 
class  ColorFeatureType
 
class  ScreeningMode
 

Public Member Functions

None __init__ ()
 Initializes the ScreeningSettings instance.
 
None __init__ (ScreeningSettings settings)
 Initializes a copy of the ScreeningSettings instance settings. More...
 
int getObjectID ()
 Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
 
ScreeningSettings assign (ScreeningSettings settings)
 Replaces the current state of self with a copy of the state of the ScreeningSettings instance settings. More...
 
None setScoringFunction (DoubleAlignmentResultFunctor func)
 
DoubleAlignmentResultFunctor getScoringFunction ()
 
None setScoreCutoff (float cutoff)
 
float getScoreCutoff ()
 
None setColorFeatureType (ColorFeatureType type)
 
ColorFeatureType getColorFeatureType ()
 
None setScreeningMode (ScreeningMode mode)
 
ScreeningMode getScreeningMode ()
 
None setAlignmentMode (AlignmentMode mode)
 
AlignmentMode getAlignmentMode ()
 
None setNumRandomStarts (int num_starts)
 
int getNumRandomStarts ()
 
None allCarbonMode (bool all_c)
 
bool allCarbonMode ()
 
None singleConformerSearch (bool all_c)
 
bool singleConformerSearch ()
 
None setMaxNumOptimizationIterations (int max_iter)
 
int getMaxNumOptimizationIterations ()
 
None setOptimizationStopGradient (float grad_norm)
 
float getOptimizationStopGradient ()
 
None optimizeOverlap (bool optimize)
 
bool optimizeOverlap ()
 
None greedyOptimization (bool greedy)
 
bool greedyOptimization ()
 

Static Public Attributes

 DEFAULT = _HIDDEN_VALUE_
 
 NO_CUTOFF = nan
 

Properties

 objectID = property(getObjectID)
 
 scoringFunction = property(getScoringFunction, setScoringFunction)
 
 scoreCutoff = property(getScoreCutoff, setScoreCutoff)
 
 screeningMode = property(getScreeningMode, setScreeningMode)
 
 alignmentMode = property(getAlignmentMode, setAlignmentMode)
 
 numRandomStarts = property(getNumRandomStarts, setNumRandomStarts)
 
 allCarbon = property(allCarbonMode, allCarbonMode)
 
 singleConfSearch = property(singleConformerSearch, singleConformerSearch)
 
 colorFeatureType = property(getColorFeatureType, setColorFeatureType)
 
 maxNumOptIterations = property(getMaxNumOptimizationIterations, setMaxNumOptimizationIterations)
 
 optStopGradient = property(getOptimizationStopGradient, setOptimizationStopGradient)
 
 optOverlap = property(optimizeOverlap, optimizeOverlap)
 
 greedyOpt = property(greedyOptimization, greedyOptimization)
 

Constructor & Destructor Documentation

◆ __init__()

None CDPL.Shape.ScreeningSettings.__init__ ( ScreeningSettings  settings)

Initializes a copy of the ScreeningSettings instance settings.

Parameters
settingsThe ScreeningSettings instance to copy.

Member Function Documentation

◆ getObjectID()

int CDPL.Shape.ScreeningSettings.getObjectID ( )

Returns the numeric identifier (ID) of the wrapped C++ class instance.

Different Python ScreeningSettings 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 ScreeningSettings 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()

ScreeningSettings CDPL.Shape.ScreeningSettings.assign ( ScreeningSettings  settings)

Replaces the current state of self with a copy of the state of the ScreeningSettings instance settings.

Parameters
settingsThe ScreeningSettings instance to copy.
Returns
self

◆ setScoringFunction()

None CDPL.Shape.ScreeningSettings.setScoringFunction ( DoubleAlignmentResultFunctor  func)
Parameters
func

◆ getScoringFunction()

DoubleAlignmentResultFunctor CDPL.Shape.ScreeningSettings.getScoringFunction ( )
Returns

◆ setScoreCutoff()

None CDPL.Shape.ScreeningSettings.setScoreCutoff ( float  cutoff)
Parameters
cutoff

◆ getScoreCutoff()

float CDPL.Shape.ScreeningSettings.getScoreCutoff ( )
Returns

◆ setColorFeatureType()

None CDPL.Shape.ScreeningSettings.setColorFeatureType ( ColorFeatureType  type)
Parameters
type

◆ getColorFeatureType()

ColorFeatureType CDPL.Shape.ScreeningSettings.getColorFeatureType ( )
Returns

◆ setScreeningMode()

None CDPL.Shape.ScreeningSettings.setScreeningMode ( ScreeningMode  mode)
Parameters
mode

◆ getScreeningMode()

ScreeningMode CDPL.Shape.ScreeningSettings.getScreeningMode ( )
Returns

◆ setAlignmentMode()

None CDPL.Shape.ScreeningSettings.setAlignmentMode ( AlignmentMode  mode)
Parameters
mode

◆ getAlignmentMode()

AlignmentMode CDPL.Shape.ScreeningSettings.getAlignmentMode ( )
Returns

◆ setNumRandomStarts()

None CDPL.Shape.ScreeningSettings.setNumRandomStarts ( int  num_starts)
Parameters
num_starts

◆ getNumRandomStarts()

int CDPL.Shape.ScreeningSettings.getNumRandomStarts ( )
Returns

◆ allCarbonMode() [1/2]

None CDPL.Shape.ScreeningSettings.allCarbonMode ( bool  all_c)
Parameters
all_c

◆ allCarbonMode() [2/2]

bool CDPL.Shape.ScreeningSettings.allCarbonMode ( )
Returns

◆ singleConformerSearch() [1/2]

None CDPL.Shape.ScreeningSettings.singleConformerSearch ( bool  all_c)
Parameters
all_c

◆ singleConformerSearch() [2/2]

bool CDPL.Shape.ScreeningSettings.singleConformerSearch ( )
Returns

◆ setMaxNumOptimizationIterations()

None CDPL.Shape.ScreeningSettings.setMaxNumOptimizationIterations ( int  max_iter)
Parameters
max_iter

◆ getMaxNumOptimizationIterations()

int CDPL.Shape.ScreeningSettings.getMaxNumOptimizationIterations ( )
Returns

◆ setOptimizationStopGradient()

None CDPL.Shape.ScreeningSettings.setOptimizationStopGradient ( float  grad_norm)
Parameters
grad_norm

◆ getOptimizationStopGradient()

float CDPL.Shape.ScreeningSettings.getOptimizationStopGradient ( )
Returns

◆ optimizeOverlap() [1/2]

None CDPL.Shape.ScreeningSettings.optimizeOverlap ( bool  optimize)
Parameters
optimize

◆ optimizeOverlap() [2/2]

bool CDPL.Shape.ScreeningSettings.optimizeOverlap ( )
Returns

◆ greedyOptimization() [1/2]

None CDPL.Shape.ScreeningSettings.greedyOptimization ( bool  greedy)
Parameters
greedy

◆ greedyOptimization() [2/2]

bool CDPL.Shape.ScreeningSettings.greedyOptimization ( )
Returns