__init__() | CDPL.GRAIL.GRAILDataSetGenerator | |
__init__(GRAILDataSetGenerator gen) | CDPL.GRAIL.GRAILDataSetGenerator | |
assign(GRAILDataSetGenerator gen) | CDPL.GRAIL.GRAILDataSetGenerator | |
calcAtomDensityGrid(Chem.AtomContainer atoms, Chem.Atom3DCoordinatesFunction coords_func, str grid_name) | CDPL.GRAIL.GRAILDataSetGenerator | |
calcInteractionGrids(Chem.MolecularGraph tgt_env, Chem.Atom3DCoordinatesFunction coords_func, Grid.DRegularGridSet grid_set, bool append=False) | CDPL.GRAIL.GRAILDataSetGenerator | |
clearEnabledInteractions(int arg2, int self) | CDPL.GRAIL.GRAILDataSetGenerator | |
DEF_GRID_STEP_SIZE (defined in CDPL.GRAIL.GRAILDataSetGenerator) | CDPL.GRAIL.GRAILDataSetGenerator | static |
diminishScoresByAtomDensity(bool diminish) | CDPL.GRAIL.GRAILDataSetGenerator | |
dimScoresByAtomDensity (defined in CDPL.GRAIL.GRAILDataSetGenerator) | CDPL.GRAIL.GRAILDataSetGenerator | static |
enableInteraction(int ftr_type, int tgt_ftr_type, bool enable) | CDPL.GRAIL.GRAILDataSetGenerator | |
envAtomDensityGridName (defined in CDPL.GRAIL.GRAILDataSetGenerator) | CDPL.GRAIL.GRAILDataSetGenerator | static |
environmentAtomDensityGridStored() | CDPL.GRAIL.GRAILDataSetGenerator | |
getEnvironmentAtomDensityGridName() | CDPL.GRAIL.GRAILDataSetGenerator | |
getGridName(int ftr_type, int tgt_ftr_type) | CDPL.GRAIL.GRAILDataSetGenerator | |
getGridStepSize() | CDPL.GRAIL.GRAILDataSetGenerator | |
getGridTransform() | CDPL.GRAIL.GRAILDataSetGenerator | |
getGridXSize() | CDPL.GRAIL.GRAILDataSetGenerator | |
getGridYSize() | CDPL.GRAIL.GRAILDataSetGenerator | |
getGridZSize() | CDPL.GRAIL.GRAILDataSetGenerator | |
getObjectID() | CDPL.GRAIL.GRAILDataSetGenerator | |
getPharmacophoreGenerator() | CDPL.GRAIL.GRAILDataSetGenerator | |
getPharmacophoreProcessingFunction() | CDPL.GRAIL.GRAILDataSetGenerator | |
getScoreCombinationFunction() | CDPL.GRAIL.GRAILDataSetGenerator | |
getScoringFunction(int ftr_type, int tgt_ftr_type) | CDPL.GRAIL.GRAILDataSetGenerator | |
gridStepSize (defined in CDPL.GRAIL.GRAILDataSetGenerator) | CDPL.GRAIL.GRAILDataSetGenerator | static |
gridTransform (defined in CDPL.GRAIL.GRAILDataSetGenerator) | CDPL.GRAIL.GRAILDataSetGenerator | static |
gridXSize (defined in CDPL.GRAIL.GRAILDataSetGenerator) | CDPL.GRAIL.GRAILDataSetGenerator | static |
gridYSize (defined in CDPL.GRAIL.GRAILDataSetGenerator) | CDPL.GRAIL.GRAILDataSetGenerator | static |
gridZSize (defined in CDPL.GRAIL.GRAILDataSetGenerator) | CDPL.GRAIL.GRAILDataSetGenerator | static |
isInteractionEnabled(int ftr_type, int tgt_ftr_type) | CDPL.GRAIL.GRAILDataSetGenerator | |
normalizedScores (defined in CDPL.GRAIL.GRAILDataSetGenerator) | CDPL.GRAIL.GRAILDataSetGenerator | static |
normalizeScores(bool normalize) | CDPL.GRAIL.GRAILDataSetGenerator | |
objectID (defined in CDPL.GRAIL.GRAILDataSetGenerator) | CDPL.GRAIL.GRAILDataSetGenerator | static |
pharmGenerator (defined in CDPL.GRAIL.GRAILDataSetGenerator) | CDPL.GRAIL.GRAILDataSetGenerator | static |
pharmProcessingFunction (defined in CDPL.GRAIL.GRAILDataSetGenerator) | CDPL.GRAIL.GRAILDataSetGenerator | static |
removeGridName(int ftr_type, int tgt_ftr_type) | CDPL.GRAIL.GRAILDataSetGenerator | |
removeScoringFunction(int ftr_type, int tgt_ftr_type) | CDPL.GRAIL.GRAILDataSetGenerator | |
scoreCombinationFunction (defined in CDPL.GRAIL.GRAILDataSetGenerator) | CDPL.GRAIL.GRAILDataSetGenerator | static |
scoresDiminishedByAtomDensity() | CDPL.GRAIL.GRAILDataSetGenerator | |
scoresNormalized() | CDPL.GRAIL.GRAILDataSetGenerator | |
setEnvironmentAtomDensityGridName() | CDPL.GRAIL.GRAILDataSetGenerator | |
setGridName(int ftr_type, int tgt_ftr_type, str name) | CDPL.GRAIL.GRAILDataSetGenerator | |
setGridParamsForBoundingBox(Math.Vector3D bbox_min, Math.Vector3D bbox_max, float step_size=0.5) | CDPL.GRAIL.GRAILDataSetGenerator | |
setGridStepSize(float size) | CDPL.GRAIL.GRAILDataSetGenerator | |
setGridTransform(Math.Matrix4D xform) | CDPL.GRAIL.GRAILDataSetGenerator | |
setGridXSize(int size) | CDPL.GRAIL.GRAILDataSetGenerator | |
setGridYSize(int size) | CDPL.GRAIL.GRAILDataSetGenerator | |
setGridZSize(int size) | CDPL.GRAIL.GRAILDataSetGenerator | |
setPharmacophoreProcessingFunction(VoidPharmacophoreFunctor func) | CDPL.GRAIL.GRAILDataSetGenerator | |
setScoreCombinationFunction(Math.DoubleDVectorFunctor func) | CDPL.GRAIL.GRAILDataSetGenerator | |
setScoringFunction(int ftr_type, int tgt_ftr_type, DoubleVector3DFeatureFunctor func) | CDPL.GRAIL.GRAILDataSetGenerator | |
storeEnvAtomDensityGrid (defined in CDPL.GRAIL.GRAILDataSetGenerator) | CDPL.GRAIL.GRAILDataSetGenerator | static |
storeEnvironmentAtomDensityGrid(bool store) | CDPL.GRAIL.GRAILDataSetGenerator | |