Chemical Data Processing Library Python API - Version 1.1.1
|
Classes | |
class | AlignmentMode |
class | ColorFeatureType |
class | ScreeningMode |
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) | |
None CDPL.Shape.ScreeningSettings.__init__ | ( | ScreeningSettings | settings | ) |
Initializes a copy of the ScreeningSettings instance settings.
settings | The ScreeningSettings instance to copy. |
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()
.
ScreeningSettings CDPL.Shape.ScreeningSettings.assign | ( | ScreeningSettings | settings | ) |
Replaces the current state of self with a copy of the state of the ScreeningSettings instance settings.
settings | The ScreeningSettings instance to copy. |
None CDPL.Shape.ScreeningSettings.setScoringFunction | ( | DoubleAlignmentResultFunctor | func | ) |
func |
DoubleAlignmentResultFunctor CDPL.Shape.ScreeningSettings.getScoringFunction | ( | ) |
None CDPL.Shape.ScreeningSettings.setScoreCutoff | ( | float | cutoff | ) |
cutoff |
float CDPL.Shape.ScreeningSettings.getScoreCutoff | ( | ) |
None CDPL.Shape.ScreeningSettings.setColorFeatureType | ( | ColorFeatureType | type | ) |
type |
ColorFeatureType CDPL.Shape.ScreeningSettings.getColorFeatureType | ( | ) |
None CDPL.Shape.ScreeningSettings.setScreeningMode | ( | ScreeningMode | mode | ) |
mode |
ScreeningMode CDPL.Shape.ScreeningSettings.getScreeningMode | ( | ) |
None CDPL.Shape.ScreeningSettings.setAlignmentMode | ( | AlignmentMode | mode | ) |
mode |
AlignmentMode CDPL.Shape.ScreeningSettings.getAlignmentMode | ( | ) |
None CDPL.Shape.ScreeningSettings.setNumRandomStarts | ( | int | num_starts | ) |
num_starts |
int CDPL.Shape.ScreeningSettings.getNumRandomStarts | ( | ) |
None CDPL.Shape.ScreeningSettings.allCarbonMode | ( | bool | all_c | ) |
all_c |
bool CDPL.Shape.ScreeningSettings.allCarbonMode | ( | ) |
None CDPL.Shape.ScreeningSettings.singleConformerSearch | ( | bool | all_c | ) |
all_c |
bool CDPL.Shape.ScreeningSettings.singleConformerSearch | ( | ) |
None CDPL.Shape.ScreeningSettings.setMaxNumOptimizationIterations | ( | int | max_iter | ) |
max_iter |
int CDPL.Shape.ScreeningSettings.getMaxNumOptimizationIterations | ( | ) |
None CDPL.Shape.ScreeningSettings.setOptimizationStopGradient | ( | float | grad_norm | ) |
grad_norm |
float CDPL.Shape.ScreeningSettings.getOptimizationStopGradient | ( | ) |
None CDPL.Shape.ScreeningSettings.optimizeOverlap | ( | bool | optimize | ) |
optimize |
bool CDPL.Shape.ScreeningSettings.optimizeOverlap | ( | ) |
None CDPL.Shape.ScreeningSettings.greedyOptimization | ( | bool | greedy | ) |
greedy |
bool CDPL.Shape.ScreeningSettings.greedyOptimization | ( | ) |