CDPL::Shape::ScreeningSettings Class Reference

#include <ScreeningSettings.hpp>

Public Types
enum	ScreeningMode {   BEST_OVERALL_MATCH ,   BEST_MATCH_PER_QUERY ,   BEST_MATCH_PER_QUERY_CONF }
enum	ColorFeatureType {   NO_FEATURES ,   PHARMACOPHORE_EXP_CHARGES ,   PHARMACOPHORE_IMP_CHARGES }
enum	AlignmentMode {   NO_ALIGNMENT = 0x0 ,   SHAPE_CENTROID = 0x1 ,   ATOM_CENTERS = 0x2 ,   COLOR_FEATURE_CENTERS = 0x4 ,   RANDOM = 0x8 }
typedef std::function< double(const AlignmentResult &)>	ScoringFunction

Public Member Functions
	ScreeningSettings ()
void	setScoringFunction (const ScoringFunction &func)
const ScoringFunction &	getScoringFunction () const
void	setColorFeatureType (ColorFeatureType type)
ColorFeatureType	getColorFeatureType () const
void	setScreeningMode (ScreeningMode mode)
ScreeningMode	getScreeningMode () const
void	setAlignmentMode (AlignmentMode mode)
AlignmentMode	getAlignmentMode () const
void	setNumRandomStarts (std::size_t num_starts)
std::size_t	getNumRandomStarts () const
void	allCarbonMode (bool all_c)
bool	allCarbonMode () const
void	singleConformerSearch (bool single_conf)
bool	singleConformerSearch () const
void	optimizeOverlap (bool optimize)
bool	optimizeOverlap () const
void	greedyOptimization (bool greedy)
bool	greedyOptimization () const
void	setMaxNumOptimizationIterations (std::size_t max_iter)
std::size_t	getMaxNumOptimizationIterations () const
void	setOptimizationStopGradient (double grad_norm)
double	getOptimizationStopGradient () const
void	setScoreCutoff (double cutoff)
double	getScoreCutoff () const

Static Public Attributes
static const ScreeningSettings	DEFAULT
static constexpr double	NO_CUTOFF = std::numeric_limits<double>::quiet_NaN()

Member Typedef Documentation

ScoringFunction

typedef std::function<double(const AlignmentResult&)> CDPL::Shape::ScreeningSettings::ScoringFunction

Member Enumeration Documentation

ScreeningMode

enum CDPL::Shape::ScreeningSettings::ScreeningMode

Enumerator
BEST_OVERALL_MATCH
BEST_MATCH_PER_QUERY
BEST_MATCH_PER_QUERY_CONF

ColorFeatureType

enum CDPL::Shape::ScreeningSettings::ColorFeatureType

Enumerator
NO_FEATURES
PHARMACOPHORE_EXP_CHARGES
PHARMACOPHORE_IMP_CHARGES

AlignmentMode

enum CDPL::Shape::ScreeningSettings::AlignmentMode

Enumerator
NO_ALIGNMENT
SHAPE_CENTROID
ATOM_CENTERS
COLOR_FEATURE_CENTERS
RANDOM

Constructor & Destructor Documentation

ScreeningSettings()

CDPL::Shape::ScreeningSettings::ScreeningSettings

(

)

Member Function Documentation

setScoringFunction()

void CDPL::Shape::ScreeningSettings::setScoringFunction

(

const ScoringFunction &

func

)

getScoringFunction()

const ScoringFunction& CDPL::Shape::ScreeningSettings::getScoringFunction

(

)

const

setColorFeatureType()

void CDPL::Shape::ScreeningSettings::setColorFeatureType

(

ColorFeatureType

type

)

getColorFeatureType()

ColorFeatureType CDPL::Shape::ScreeningSettings::getColorFeatureType

(

)

const

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

)

allCarbonMode() [2/2]

bool CDPL::Shape::ScreeningSettings::allCarbonMode

(

)

const

singleConformerSearch() [1/2]

void CDPL::Shape::ScreeningSettings::singleConformerSearch

(

bool

single_conf

)

singleConformerSearch() [2/2]

bool CDPL::Shape::ScreeningSettings::singleConformerSearch

(

)

const

optimizeOverlap() [1/2]

void CDPL::Shape::ScreeningSettings::optimizeOverlap

(

bool

optimize

)

optimizeOverlap() [2/2]

bool CDPL::Shape::ScreeningSettings::optimizeOverlap

(

)

const

greedyOptimization() [1/2]

void CDPL::Shape::ScreeningSettings::greedyOptimization

(

bool

greedy

)

greedyOptimization() [2/2]

bool CDPL::Shape::ScreeningSettings::greedyOptimization

(

)

const

setMaxNumOptimizationIterations()

void CDPL::Shape::ScreeningSettings::setMaxNumOptimizationIterations

(

std::size_t

max_iter

)

getMaxNumOptimizationIterations()

std::size_t CDPL::Shape::ScreeningSettings::getMaxNumOptimizationIterations

(

)

const

setOptimizationStopGradient()

void CDPL::Shape::ScreeningSettings::setOptimizationStopGradient

(

double

grad_norm

)

getOptimizationStopGradient()

double CDPL::Shape::ScreeningSettings::getOptimizationStopGradient

(

)

const

setScoreCutoff()

void CDPL::Shape::ScreeningSettings::setScoreCutoff

(

double

cutoff

)

getScoreCutoff()

double CDPL::Shape::ScreeningSettings::getScoreCutoff

(

)

const

Member Data Documentation

DEFAULT

const ScreeningSettings CDPL::Shape::ScreeningSettings::DEFAULT

static

NO_CUTOFF

constexpr double CDPL::Shape::ScreeningSettings::NO_CUTOFF = std::numeric_limits<double>::quiet_NaN()

staticconstexpr

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The documentation for this class was generated from the following file:

• ScreeningSettings.hpp