CDPL::Pharm::PharmacophoreFitScore Class Reference

PharmacophoreFitScore. More...

#include <PharmacophoreFitScore.hpp>

Inheritance diagram for CDPL::Pharm::PharmacophoreFitScore:

Public Member Functions
	PharmacophoreFitScore (bool query_mode=false, double match_cnt_weight=DEF_FTR_MATCH_COUNT_WEIGHT, double pos_match_weight=DEF_FTR_POS_MATCH_WEIGHT, double geom_match_weight=DEF_FTR_GEOM_MATCH_WEIGHT)
double	getFeatureMatchCountWeight () const
void	setFeatureMatchCountWeight (double weight)
double	getFeaturePositionMatchWeight () const
void	setFeaturePositionMatchWeight (double weight)
double	getFeatureGeometryMatchWeight () const
void	setFeatureGeometryMatchWeight (double weight)
void	groupReferenceFeatures (bool group)
bool	referenceFeaturesGrouped () const
double	operator() (const FeatureContainer &ref_ftrs, const FeatureContainer &algnd_ftrs, const Math::Matrix4D &xform)
double	operator() (const FeatureContainer &ref_ftrs, const SpatialFeatureMapping &mapping)

Static Public Attributes
static constexpr double	DEF_FTR_MATCH_COUNT_WEIGHT = 1.0
static constexpr double	DEF_FTR_POS_MATCH_WEIGHT = 0.5
static constexpr double	DEF_FTR_GEOM_MATCH_WEIGHT = 0.4

Detailed Description

PharmacophoreFitScore.

Constructor & Destructor Documentation

PharmacophoreFitScore()

CDPL::Pharm::PharmacophoreFitScore::PharmacophoreFitScore	(	bool	query_mode = false,
		double	match_cnt_weight = DEF_FTR_MATCH_COUNT_WEIGHT,
		double	pos_match_weight = DEF_FTR_POS_MATCH_WEIGHT,
		double	geom_match_weight = DEF_FTR_GEOM_MATCH_WEIGHT
	)

Member Function Documentation

getFeatureMatchCountWeight()

double CDPL::Pharm::PharmacophoreFitScore::getFeatureMatchCountWeight

(

)

const

setFeatureMatchCountWeight()

void CDPL::Pharm::PharmacophoreFitScore::setFeatureMatchCountWeight

(

double

weight

)

getFeaturePositionMatchWeight()

double CDPL::Pharm::PharmacophoreFitScore::getFeaturePositionMatchWeight

(

)

const

setFeaturePositionMatchWeight()

void CDPL::Pharm::PharmacophoreFitScore::setFeaturePositionMatchWeight

(

double

weight

)

getFeatureGeometryMatchWeight()

double CDPL::Pharm::PharmacophoreFitScore::getFeatureGeometryMatchWeight

(

)

const

setFeatureGeometryMatchWeight()

void CDPL::Pharm::PharmacophoreFitScore::setFeatureGeometryMatchWeight

(

double

weight

)

groupReferenceFeatures()

void CDPL::Pharm::PharmacophoreFitScore::groupReferenceFeatures

(

bool

group

)

Since

1.2

referenceFeaturesGrouped()

bool CDPL::Pharm::PharmacophoreFitScore::referenceFeaturesGrouped

(

)

const

Since

1.2

operator()() [1/2]

double CDPL::Pharm::PharmacophoreFitScore::operator()	(	const FeatureContainer &	ref_ftrs,
		const FeatureContainer &	algnd_ftrs,
		const Math::Matrix4D &	xform
	)

operator()() [2/2]

double CDPL::Pharm::PharmacophoreFitScore::operator()	(	const FeatureContainer &	ref_ftrs,
		const SpatialFeatureMapping &	mapping
	)

Member Data Documentation

DEF_FTR_MATCH_COUNT_WEIGHT

constexpr double CDPL::Pharm::PharmacophoreFitScore::DEF_FTR_MATCH_COUNT_WEIGHT = 1.0

staticconstexpr

DEF_FTR_POS_MATCH_WEIGHT

constexpr double CDPL::Pharm::PharmacophoreFitScore::DEF_FTR_POS_MATCH_WEIGHT = 0.5

staticconstexpr

DEF_FTR_GEOM_MATCH_WEIGHT

constexpr double CDPL::Pharm::PharmacophoreFitScore::DEF_FTR_GEOM_MATCH_WEIGHT = 0.4

staticconstexpr

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

• PharmacophoreFitScore.hpp