CDPL::GRAIL::GRAILDataSetGenerator Member List

This is the complete list of members for CDPL::GRAIL::GRAILDataSetGenerator, including all inherited members.

calcAtomDensityGrid(const Chem::AtomContainer &atoms, const Chem::Atom3DCoordinatesFunction &coords_func, const std::string &grid_name)	CDPL::GRAIL::GRAILDataSetGenerator
calcInteractionGrids(const Chem::MolecularGraph &tgt_env, const Chem::Atom3DCoordinatesFunction &coords_func, Grid::DRegularGridSet &grid_set, bool append=false)	CDPL::GRAIL::GRAILDataSetGenerator
clearEnabledInteractions()	CDPL::GRAIL::GRAILDataSetGenerator
DEF_GRID_STEP_SIZE	CDPL::GRAIL::GRAILDataSetGenerator	static
diminishScoresByAtomDensity(bool diminish)	CDPL::GRAIL::GRAILDataSetGenerator
enableInteraction(unsigned int ftr_type, unsigned int tgt_ftr_type, bool enable)	CDPL::GRAIL::GRAILDataSetGenerator
environmentAtomDensityGridStored() const	CDPL::GRAIL::GRAILDataSetGenerator
getEnvironmentAtomDensityGridName() const	CDPL::GRAIL::GRAILDataSetGenerator
getGridName(unsigned int ftr_type, unsigned int tgt_ftr_type) const	CDPL::GRAIL::GRAILDataSetGenerator
getGridStepSize() const	CDPL::GRAIL::GRAILDataSetGenerator
getGridTransform() const	CDPL::GRAIL::GRAILDataSetGenerator
getGridXSize() const	CDPL::GRAIL::GRAILDataSetGenerator
getGridYSize() const	CDPL::GRAIL::GRAILDataSetGenerator
getGridZSize() const	CDPL::GRAIL::GRAILDataSetGenerator
getPharmacophoreGenerator() const	CDPL::GRAIL::GRAILDataSetGenerator
getPharmacophoreGenerator()	CDPL::GRAIL::GRAILDataSetGenerator
getPharmacophoreProcessingFunction() const	CDPL::GRAIL::GRAILDataSetGenerator
getScoreCombinationFunction() const	CDPL::GRAIL::GRAILDataSetGenerator
getScoringFunction(unsigned int ftr_type, unsigned int tgt_ftr_type) const	CDPL::GRAIL::GRAILDataSetGenerator
GRAILDataSetGenerator()	CDPL::GRAIL::GRAILDataSetGenerator
isInteractionEnabled(unsigned int ftr_type, unsigned int tgt_ftr_type) const	CDPL::GRAIL::GRAILDataSetGenerator
normalizeScores(bool normalize)	CDPL::GRAIL::GRAILDataSetGenerator
PharmacophoreProcessingFunction typedef	CDPL::GRAIL::GRAILDataSetGenerator
removeGridName(unsigned int ftr_type, unsigned int tgt_ftr_type)	CDPL::GRAIL::GRAILDataSetGenerator
removeScoringFunction(unsigned int ftr_type, unsigned int tgt_ftr_type)	CDPL::GRAIL::GRAILDataSetGenerator
ScoreCombinationFunction typedef	CDPL::GRAIL::GRAILDataSetGenerator
scoresDiminishedByAtomDensity() const	CDPL::GRAIL::GRAILDataSetGenerator
scoresNormalized() const	CDPL::GRAIL::GRAILDataSetGenerator
ScoringFunction typedef	CDPL::GRAIL::GRAILDataSetGenerator
setEnvironmentAtomDensityGridName(const std::string &name)	CDPL::GRAIL::GRAILDataSetGenerator
setGridName(unsigned int ftr_type, unsigned int tgt_ftr_type, const std::string &name)	CDPL::GRAIL::GRAILDataSetGenerator
setGridParamsForBoundingBox(const Math::Vector3D &bbox_min, const Math::Vector3D &bbox_max, double step_size=DEF_GRID_STEP_SIZE)	CDPL::GRAIL::GRAILDataSetGenerator
setGridStepSize(double size)	CDPL::GRAIL::GRAILDataSetGenerator
setGridTransform(const T &xform)	CDPL::GRAIL::GRAILDataSetGenerator	inline
setGridXSize(std::size_t size)	CDPL::GRAIL::GRAILDataSetGenerator
setGridYSize(std::size_t size)	CDPL::GRAIL::GRAILDataSetGenerator
setGridZSize(std::size_t size)	CDPL::GRAIL::GRAILDataSetGenerator
setPharmacophoreProcessingFunction(const PharmacophoreProcessingFunction &func)	CDPL::GRAIL::GRAILDataSetGenerator
setScoreCombinationFunction(const ScoreCombinationFunction &func)	CDPL::GRAIL::GRAILDataSetGenerator
setScoringFunction(unsigned int ftr_type, unsigned int tgt_ftr_type, const ScoringFunction &func)	CDPL::GRAIL::GRAILDataSetGenerator
SharedPointer typedef	CDPL::GRAIL::GRAILDataSetGenerator
storeEnvironmentAtomDensityGrid(bool store)	CDPL::GRAIL::GRAILDataSetGenerator
~GRAILDataSetGenerator()	CDPL::GRAIL::GRAILDataSetGenerator	inlinevirtual