| __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 | |
1.8.20