Chemical Data Processing Library C++ API - Version 1.1.1
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GRAILDataSetGenerator. More...
#include <GRAILDataSetGenerator.hpp>
Public Types | |
typedef std::shared_ptr< GRAILDataSetGenerator > | SharedPointer |
typedef FeatureInteractionScoreGridCalculator::ScoringFunction | ScoringFunction |
typedef FeatureInteractionScoreGridCalculator::ScoreCombinationFunction | ScoreCombinationFunction |
typedef std::function< void(CDPL::Pharm::Pharmacophore &)> | PharmacophoreProcessingFunction |
Static Public Attributes | |
static constexpr double | DEF_GRID_STEP_SIZE = 0.5 |
typedef std::shared_ptr<GRAILDataSetGenerator> CDPL::GRAIL::GRAILDataSetGenerator::SharedPointer |
typedef FeatureInteractionScoreGridCalculator::ScoringFunction CDPL::GRAIL::GRAILDataSetGenerator::ScoringFunction |
typedef FeatureInteractionScoreGridCalculator::ScoreCombinationFunction CDPL::GRAIL::GRAILDataSetGenerator::ScoreCombinationFunction |
typedef std::function<void(CDPL::Pharm::Pharmacophore&)> CDPL::GRAIL::GRAILDataSetGenerator::PharmacophoreProcessingFunction |
CDPL::GRAIL::GRAILDataSetGenerator::GRAILDataSetGenerator | ( | ) |
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inlinevirtual |
void CDPL::GRAIL::GRAILDataSetGenerator::enableInteraction | ( | unsigned int | ftr_type, |
unsigned int | tgt_ftr_type, | ||
bool | enable | ||
) |
bool CDPL::GRAIL::GRAILDataSetGenerator::isInteractionEnabled | ( | unsigned int | ftr_type, |
unsigned int | tgt_ftr_type | ||
) | const |
void CDPL::GRAIL::GRAILDataSetGenerator::clearEnabledInteractions | ( | ) |
void CDPL::GRAIL::GRAILDataSetGenerator::setScoringFunction | ( | unsigned int | ftr_type, |
unsigned int | tgt_ftr_type, | ||
const ScoringFunction & | func | ||
) |
const ScoringFunction& CDPL::GRAIL::GRAILDataSetGenerator::getScoringFunction | ( | unsigned int | ftr_type, |
unsigned int | tgt_ftr_type | ||
) | const |
void CDPL::GRAIL::GRAILDataSetGenerator::removeScoringFunction | ( | unsigned int | ftr_type, |
unsigned int | tgt_ftr_type | ||
) |
void CDPL::GRAIL::GRAILDataSetGenerator::setGridName | ( | unsigned int | ftr_type, |
unsigned int | tgt_ftr_type, | ||
const std::string & | name | ||
) |
const std::string& CDPL::GRAIL::GRAILDataSetGenerator::getGridName | ( | unsigned int | ftr_type, |
unsigned int | tgt_ftr_type | ||
) | const |
void CDPL::GRAIL::GRAILDataSetGenerator::removeGridName | ( | unsigned int | ftr_type, |
unsigned int | tgt_ftr_type | ||
) |
void CDPL::GRAIL::GRAILDataSetGenerator::setScoreCombinationFunction | ( | const ScoreCombinationFunction & | func | ) |
const ScoreCombinationFunction& CDPL::GRAIL::GRAILDataSetGenerator::getScoreCombinationFunction | ( | ) | const |
void CDPL::GRAIL::GRAILDataSetGenerator::normalizeScores | ( | bool | normalize | ) |
bool CDPL::GRAIL::GRAILDataSetGenerator::scoresNormalized | ( | ) | const |
void CDPL::GRAIL::GRAILDataSetGenerator::diminishScoresByAtomDensity | ( | bool | diminish | ) |
bool CDPL::GRAIL::GRAILDataSetGenerator::scoresDiminishedByAtomDensity | ( | ) | const |
void CDPL::GRAIL::GRAILDataSetGenerator::storeEnvironmentAtomDensityGrid | ( | bool | store | ) |
bool CDPL::GRAIL::GRAILDataSetGenerator::environmentAtomDensityGridStored | ( | ) | const |
void CDPL::GRAIL::GRAILDataSetGenerator::setEnvironmentAtomDensityGridName | ( | const std::string & | name | ) |
const std::string& CDPL::GRAIL::GRAILDataSetGenerator::getEnvironmentAtomDensityGridName | ( | ) | const |
const Math::Matrix4D& CDPL::GRAIL::GRAILDataSetGenerator::getGridTransform | ( | ) | const |
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inline |
double CDPL::GRAIL::GRAILDataSetGenerator::getGridStepSize | ( | ) | const |
void CDPL::GRAIL::GRAILDataSetGenerator::setGridStepSize | ( | double | size | ) |
std::size_t CDPL::GRAIL::GRAILDataSetGenerator::getGridXSize | ( | ) | const |
void CDPL::GRAIL::GRAILDataSetGenerator::setGridXSize | ( | std::size_t | size | ) |
std::size_t CDPL::GRAIL::GRAILDataSetGenerator::getGridYSize | ( | ) | const |
void CDPL::GRAIL::GRAILDataSetGenerator::setGridYSize | ( | std::size_t | size | ) |
std::size_t CDPL::GRAIL::GRAILDataSetGenerator::getGridZSize | ( | ) | const |
void CDPL::GRAIL::GRAILDataSetGenerator::setGridZSize | ( | std::size_t | size | ) |
void CDPL::GRAIL::GRAILDataSetGenerator::setGridParamsForBoundingBox | ( | const Math::Vector3D & | bbox_min, |
const Math::Vector3D & | bbox_max, | ||
double | step_size = DEF_GRID_STEP_SIZE |
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) |
const Pharm::DefaultPharmacophoreGenerator& CDPL::GRAIL::GRAILDataSetGenerator::getPharmacophoreGenerator | ( | ) | const |
Pharm::DefaultPharmacophoreGenerator& CDPL::GRAIL::GRAILDataSetGenerator::getPharmacophoreGenerator | ( | ) |
void CDPL::GRAIL::GRAILDataSetGenerator::setPharmacophoreProcessingFunction | ( | const PharmacophoreProcessingFunction & | func | ) |
const PharmacophoreProcessingFunction& CDPL::GRAIL::GRAILDataSetGenerator::getPharmacophoreProcessingFunction | ( | ) | const |
void CDPL::GRAIL::GRAILDataSetGenerator::calcInteractionGrids | ( | const Chem::MolecularGraph & | tgt_env, |
const Chem::Atom3DCoordinatesFunction & | coords_func, | ||
Grid::DRegularGridSet & | grid_set, | ||
bool | append = false |
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) |
Grid::DRegularGrid::SharedPointer CDPL::GRAIL::GRAILDataSetGenerator::calcAtomDensityGrid | ( | const Chem::AtomContainer & | atoms, |
const Chem::Atom3DCoordinatesFunction & | coords_func, | ||
const std::string & | grid_name | ||
) |
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staticconstexpr |