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 |