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None | __init__ () |
| | Initializes the GRAILDataSetGenerator instance.
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| None | __init__ (GRAILDataSetGenerator gen) |
| | Initializes a copy of the GRAILDataSetGenerator instance gen. More...
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| int | getObjectID () |
| | Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
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| GRAILDataSetGenerator | assign (GRAILDataSetGenerator gen) |
| | Replaces the current state of self with a copy of the state of the GRAILDataSetGenerator instance gen. More...
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| None | setScoringFunction (int ftr_type, int tgt_ftr_type, DoubleVector3DFeatureFunctor func) |
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| None | removeScoringFunction (int ftr_type, int tgt_ftr_type) |
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| DoubleVector3DFeatureFunctor | getScoringFunction (int ftr_type, int tgt_ftr_type) |
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| None | setGridName (int ftr_type, int tgt_ftr_type, str name) |
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| None | removeGridName (int ftr_type, int tgt_ftr_type) |
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| str | getGridName (int ftr_type, int tgt_ftr_type) |
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| None | enableInteraction (int ftr_type, int tgt_ftr_type, bool enable) |
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| bool | isInteractionEnabled (int ftr_type, int tgt_ftr_type) |
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| bool | clearEnabledInteractions (int arg2, int self) |
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| None | setScoreCombinationFunction (Math.DoubleDVectorFunctor func) |
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| Math.DoubleDVectorFunctor | getScoreCombinationFunction () |
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| None | normalizeScores (bool normalize) |
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| bool | scoresNormalized () |
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| None | diminishScoresByAtomDensity (bool diminish) |
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| bool | scoresDiminishedByAtomDensity () |
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| None | storeEnvironmentAtomDensityGrid (bool store) |
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| bool | environmentAtomDensityGridStored () |
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| None | setEnvironmentAtomDensityGridName () |
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| str | getEnvironmentAtomDensityGridName () |
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| float | getGridStepSize () |
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| None | setGridStepSize (float size) |
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| int | getGridXSize () |
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| None | setGridXSize (int size) |
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| int | getGridYSize () |
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| None | setGridYSize (int size) |
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| int | getGridZSize () |
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| None | setGridZSize (int size) |
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| Math.Matrix4D | getGridTransform () |
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| None | setGridTransform (Math.Matrix4D xform) |
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| None | setGridParamsForBoundingBox (Math.Vector3D bbox_min, Math.Vector3D bbox_max, float step_size=0.5) |
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| Pharm.DefaultPharmacophoreGenerator | getPharmacophoreGenerator () |
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| None | setPharmacophoreProcessingFunction (VoidPharmacophoreFunctor func) |
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| VoidPharmacophoreFunctor | getPharmacophoreProcessingFunction () |
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| None | calcInteractionGrids (Chem.MolecularGraph tgt_env, Chem.Atom3DCoordinatesFunction coords_func, Grid.DRegularGridSet grid_set, bool append=False) |
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| Grid.DRegularGrid | calcAtomDensityGrid (Chem.AtomContainer atoms, Chem.Atom3DCoordinatesFunction coords_func, str grid_name) |
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| objectID = property(getObjectID) |
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| normalizedScores = property(scoresNormalized, normalizeScores) |
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| scoreCombinationFunction = property(getScoreCombinationFunction, setScoreCombinationFunction) |
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| pharmProcessingFunction = property(getPharmacophoreProcessingFunction, setPharmacophoreProcessingFunction) |
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| gridStepSize = property(getGridStepSize, setGridStepSize) |
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| gridXSize = property(getGridXSize, setGridXSize) |
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| gridYSize = property(getGridYSize, setGridYSize) |
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| gridZSize = property(getGridZSize, setGridZSize) |
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| gridTransform = property(getGridTransform, setGridTransform) |
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| pharmGenerator = property(getPharmacophoreGenerator) |
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| dimScoresByAtomDensity = property(scoresDiminishedByAtomDensity, diminishScoresByAtomDensity) |
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| storeEnvAtomDensityGrid = property(environmentAtomDensityGridStored, storeEnvironmentAtomDensityGrid) |
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| envAtomDensityGridName = property(getEnvironmentAtomDensityGridName, setEnvironmentAtomDensityGridName) |
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Inheritance diagram for CDPL.GRAIL.GRAILDataSetGenerator:
1.8.20