Chemical Data Processing Library Python API - Version 1.1.1
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FeatureInteractionScoreGridCalculator. More...
Classes | |
class | MaxScoreFunctor |
class | ScoreSumFunctor |
Public Member Functions | |
None | __init__ () |
Initializes the FeatureInteractionScoreGridCalculator instance. | |
None | __init__ (DoubleVector3DFeatureFunctor func) |
Initializes the FeatureInteractionScoreGridCalculator instance. More... | |
None | __init__ (DoubleVector3DFeatureFunctor scoring_func, Math.DoubleDVectorFunctor comb_func) |
Initializes the FeatureInteractionScoreGridCalculator instance. More... | |
None | __init__ (FeatureInteractionScoreGridCalculator calc) |
Initializes a copy of the FeatureInteractionScoreGridCalculator instance calc. More... | |
int | getObjectID () |
Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
FeatureInteractionScoreGridCalculator | assign (FeatureInteractionScoreGridCalculator calc) |
Replaces the current state of self with a copy of the state of the FeatureInteractionScoreGridCalculator instance calc. More... | |
None | setDistanceCutoff (float dist) |
float | getDistanceCutoff () |
None | setScoringFunction (DoubleVector3DFeatureFunctor func) |
DoubleVector3DFeatureFunctor | getScoringFunction () |
None | setScoreCombinationFunction (Math.DoubleDVectorFunctor func) |
Math.DoubleDVectorFunctor | getScoreCombinationFunction () |
None | setFeatureSelectionPredicate (Pharm.BoolFeatureFunctor func) |
Pharm.BoolFeatureFunctor | getFeatureSelectionPredicate () |
None | normalizeScores (bool normalize) |
bool | scoresNormalized () |
None | calculate (Pharm.FeatureContainer tgt_ftrs, Grid.DSpatialGrid grid) |
Properties | |
objectID = property(getObjectID) | |
normScores = property(getAtom3DCoordinatesFunction, setAtom3DCoordinatesFunction) | |
distanceCutoff = property(getDistanceCutoff, setDistanceCutoff) | |
scoringFunction = property(getScoringFunction, setScoringFunction) | |
scoreCombinationFunction = property(getScoreCombinationFunction, setScoreCombinationFunction) | |
featureSelectionPredicate = property(getFeatureSelectionPredicate, setFeatureSelectionPredicate) | |
None CDPL.GRAIL.FeatureInteractionScoreGridCalculator.__init__ | ( | DoubleVector3DFeatureFunctor | func | ) |
Initializes the FeatureInteractionScoreGridCalculator instance.
func |
None CDPL.GRAIL.FeatureInteractionScoreGridCalculator.__init__ | ( | DoubleVector3DFeatureFunctor | scoring_func, |
Math.DoubleDVectorFunctor | comb_func | ||
) |
Initializes the FeatureInteractionScoreGridCalculator instance.
scoring_func | |
comb_func |
None CDPL.GRAIL.FeatureInteractionScoreGridCalculator.__init__ | ( | FeatureInteractionScoreGridCalculator | calc | ) |
Initializes a copy of the FeatureInteractionScoreGridCalculator instance calc.
calc | The FeatureInteractionScoreGridCalculator instance to copy. |
int CDPL.GRAIL.FeatureInteractionScoreGridCalculator.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python FeatureInteractionScoreGridCalculator 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 FeatureInteractionScoreGridCalculator 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()
.
FeatureInteractionScoreGridCalculator CDPL.GRAIL.FeatureInteractionScoreGridCalculator.assign | ( | FeatureInteractionScoreGridCalculator | calc | ) |
Replaces the current state of self with a copy of the state of the FeatureInteractionScoreGridCalculator instance calc.
calc | The FeatureInteractionScoreGridCalculator instance to copy. |
None CDPL.GRAIL.FeatureInteractionScoreGridCalculator.setDistanceCutoff | ( | float | dist | ) |
dist |
float CDPL.GRAIL.FeatureInteractionScoreGridCalculator.getDistanceCutoff | ( | ) |
None CDPL.GRAIL.FeatureInteractionScoreGridCalculator.setScoringFunction | ( | DoubleVector3DFeatureFunctor | func | ) |
func |
DoubleVector3DFeatureFunctor CDPL.GRAIL.FeatureInteractionScoreGridCalculator.getScoringFunction | ( | ) |
None CDPL.GRAIL.FeatureInteractionScoreGridCalculator.setScoreCombinationFunction | ( | Math.DoubleDVectorFunctor | func | ) |
func |
Math.DoubleDVectorFunctor CDPL.GRAIL.FeatureInteractionScoreGridCalculator.getScoreCombinationFunction | ( | ) |
None CDPL.GRAIL.FeatureInteractionScoreGridCalculator.setFeatureSelectionPredicate | ( | Pharm.BoolFeatureFunctor | func | ) |
func |
Pharm.BoolFeatureFunctor CDPL.GRAIL.FeatureInteractionScoreGridCalculator.getFeatureSelectionPredicate | ( | ) |
None CDPL.GRAIL.FeatureInteractionScoreGridCalculator.normalizeScores | ( | bool | normalize | ) |
normalize |
bool CDPL.GRAIL.FeatureInteractionScoreGridCalculator.scoresNormalized | ( | ) |
None CDPL.GRAIL.FeatureInteractionScoreGridCalculator.calculate | ( | Pharm.FeatureContainer | tgt_ftrs, |
Grid.DSpatialGrid | grid | ||
) |
tgt_ftrs | |
grid |