Chemical Data Processing Library C++ API - Version 1.1.1
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_SIZECDPL::GRAIL::GRAILDataSetGeneratorstatic
diminishScoresByAtomDensity(bool diminish)CDPL::GRAIL::GRAILDataSetGenerator
enableInteraction(unsigned int ftr_type, unsigned int tgt_ftr_type, bool enable)CDPL::GRAIL::GRAILDataSetGenerator
environmentAtomDensityGridStored() constCDPL::GRAIL::GRAILDataSetGenerator
getEnvironmentAtomDensityGridName() constCDPL::GRAIL::GRAILDataSetGenerator
getGridName(unsigned int ftr_type, unsigned int tgt_ftr_type) constCDPL::GRAIL::GRAILDataSetGenerator
getGridStepSize() constCDPL::GRAIL::GRAILDataSetGenerator
getGridTransform() constCDPL::GRAIL::GRAILDataSetGenerator
getGridXSize() constCDPL::GRAIL::GRAILDataSetGenerator
getGridYSize() constCDPL::GRAIL::GRAILDataSetGenerator
getGridZSize() constCDPL::GRAIL::GRAILDataSetGenerator
getPharmacophoreGenerator() constCDPL::GRAIL::GRAILDataSetGenerator
getPharmacophoreGenerator()CDPL::GRAIL::GRAILDataSetGenerator
getPharmacophoreProcessingFunction() constCDPL::GRAIL::GRAILDataSetGenerator
getScoreCombinationFunction() constCDPL::GRAIL::GRAILDataSetGenerator
getScoringFunction(unsigned int ftr_type, unsigned int tgt_ftr_type) constCDPL::GRAIL::GRAILDataSetGenerator
GRAILDataSetGenerator()CDPL::GRAIL::GRAILDataSetGenerator
isInteractionEnabled(unsigned int ftr_type, unsigned int tgt_ftr_type) constCDPL::GRAIL::GRAILDataSetGenerator
normalizeScores(bool normalize)CDPL::GRAIL::GRAILDataSetGenerator
PharmacophoreProcessingFunction typedefCDPL::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 typedefCDPL::GRAIL::GRAILDataSetGenerator
scoresDiminishedByAtomDensity() constCDPL::GRAIL::GRAILDataSetGenerator
scoresNormalized() constCDPL::GRAIL::GRAILDataSetGenerator
ScoringFunction typedefCDPL::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::GRAILDataSetGeneratorinline
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 typedefCDPL::GRAIL::GRAILDataSetGenerator
storeEnvironmentAtomDensityGrid(bool store)CDPL::GRAIL::GRAILDataSetGenerator
~GRAILDataSetGenerator()CDPL::GRAIL::GRAILDataSetGeneratorinlinevirtual