CDPL::Pharm::PharmacophoreFitScore Class Reference

PharmacophoreFitScore. More...

#include <PharmacophoreFitScore.hpp>

Inheritance diagram for CDPL::Pharm::PharmacophoreFitScore:

Public Member Functions
	PharmacophoreFitScore (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)
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	(	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

)

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