#include <ScreeningSettings.hpp>
◆ ScoringFunction
◆ ScreeningMode
Enumerator |
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BEST_OVERALL_MATCH | |
BEST_MATCH_PER_QUERY | |
BEST_MATCH_PER_QUERY_CONF | |
◆ ColorFeatureType
Enumerator |
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NO_FEATURES | |
PHARMACOPHORE_EXP_CHARGES | |
PHARMACOPHORE_IMP_CHARGES | |
◆ AlignmentMode
Enumerator |
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NO_ALIGNMENT | |
SHAPE_CENTROID | |
ATOM_CENTERS | |
COLOR_FEATURE_CENTERS | |
RANDOM | |
◆ ScreeningSettings()
CDPL::Shape::ScreeningSettings::ScreeningSettings |
( |
| ) |
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◆ setScoringFunction()
void CDPL::Shape::ScreeningSettings::setScoringFunction |
( |
const ScoringFunction & |
func | ) |
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◆ getScoringFunction()
const ScoringFunction& CDPL::Shape::ScreeningSettings::getScoringFunction |
( |
| ) |
const |
◆ setColorFeatureType()
void CDPL::Shape::ScreeningSettings::setColorFeatureType |
( |
ColorFeatureType |
type | ) |
|
◆ getColorFeatureType()
◆ setScreeningMode()
void CDPL::Shape::ScreeningSettings::setScreeningMode |
( |
ScreeningMode |
mode | ) |
|
◆ getScreeningMode()
ScreeningMode CDPL::Shape::ScreeningSettings::getScreeningMode |
( |
| ) |
const |
◆ setAlignmentMode()
void CDPL::Shape::ScreeningSettings::setAlignmentMode |
( |
AlignmentMode |
mode | ) |
|
◆ getAlignmentMode()
AlignmentMode CDPL::Shape::ScreeningSettings::getAlignmentMode |
( |
| ) |
const |
◆ setNumRandomStarts()
void CDPL::Shape::ScreeningSettings::setNumRandomStarts |
( |
std::size_t |
num_starts | ) |
|
◆ getNumRandomStarts()
std::size_t CDPL::Shape::ScreeningSettings::getNumRandomStarts |
( |
| ) |
const |
◆ allCarbonMode() [1/2]
void CDPL::Shape::ScreeningSettings::allCarbonMode |
( |
bool |
all_c | ) |
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◆ allCarbonMode() [2/2]
bool CDPL::Shape::ScreeningSettings::allCarbonMode |
( |
| ) |
const |
◆ singleConformerSearch() [1/2]
void CDPL::Shape::ScreeningSettings::singleConformerSearch |
( |
bool |
single_conf | ) |
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◆ singleConformerSearch() [2/2]
bool CDPL::Shape::ScreeningSettings::singleConformerSearch |
( |
| ) |
const |
◆ optimizeOverlap() [1/2]
void CDPL::Shape::ScreeningSettings::optimizeOverlap |
( |
bool |
optimize | ) |
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◆ optimizeOverlap() [2/2]
bool CDPL::Shape::ScreeningSettings::optimizeOverlap |
( |
| ) |
const |
◆ greedyOptimization() [1/2]
void CDPL::Shape::ScreeningSettings::greedyOptimization |
( |
bool |
greedy | ) |
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◆ greedyOptimization() [2/2]
bool CDPL::Shape::ScreeningSettings::greedyOptimization |
( |
| ) |
const |
◆ setMaxNumOptimizationIterations()
void CDPL::Shape::ScreeningSettings::setMaxNumOptimizationIterations |
( |
std::size_t |
max_iter | ) |
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◆ getMaxNumOptimizationIterations()
std::size_t CDPL::Shape::ScreeningSettings::getMaxNumOptimizationIterations |
( |
| ) |
const |
◆ setOptimizationStopGradient()
void CDPL::Shape::ScreeningSettings::setOptimizationStopGradient |
( |
double |
grad_norm | ) |
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◆ getOptimizationStopGradient()
double CDPL::Shape::ScreeningSettings::getOptimizationStopGradient |
( |
| ) |
const |
◆ setScoreCutoff()
void CDPL::Shape::ScreeningSettings::setScoreCutoff |
( |
double |
cutoff | ) |
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◆ getScoreCutoff()
double CDPL::Shape::ScreeningSettings::getScoreCutoff |
( |
| ) |
const |
◆ DEFAULT
◆ NO_CUTOFF
constexpr double CDPL::Shape::ScreeningSettings::NO_CUTOFF = std::numeric_limits<double>::quiet_NaN() |
|
staticconstexpr |
The documentation for this class was generated from the following file: