Match functor that quantifies the goodness of the spatial orientation match between two pharmacophore features, applying type-specific tolerances for H-bond donor/acceptor, halogen-bond donor/acceptor and aromatic features. More...

#include <FeatureGeometryMatchFunctor.hpp>

Public Member Functions
	FeatureGeometryMatchFunctor (double max_hba_int_dir_angle=DEF_MAX_HBA_INTERACTION_DIR_ANGLE, double max_hba_orient_dev=DEF_MAX_HBA_ORIENTATION_DEVIATION, double max_hbd_int_dir_dev=DEF_MAX_HBD_INTERACTION_DIR_DEVIATION, double max_xba_int_dir_dev=DEF_MAX_XBA_INTERACTION_DIR_DEVIATION, double max_xbd_int_dir_dev=DEF_MAX_XBD_INTERACTION_DIR_DEVIATION, double max_ar_orient_dev=DEF_MAX_AR_ORIENTATION_DEVIATION)
	Constructs a `FeatureGeometryMatchFunctor` with the specified per-type angle tolerances. More...

double	getMaxHBAInteractionDirAngle () const
	Returns the currently configured maximum H-bond acceptor interaction direction angle. More...

void	setMaxHBAInteractionDirAngle (double angle)
	Sets the maximum H-bond acceptor interaction direction angle. More...

double	getMaxHBAOrientationDeviation () const
	Returns the currently configured maximum H-bond acceptor orientation deviation. More...

void	setMaxHBAOrientationDeviation (double angle)
	Sets the maximum H-bond acceptor orientation deviation. More...

double	getMaxHBDInteractionDirDeviation () const
	Returns the currently configured maximum H-bond donor interaction direction deviation. More...

void	setMaxHBDInteractionDirDeviation (double angle)
	Sets the maximum H-bond donor interaction direction deviation. More...

double	getMaxXBDInteractionDirDeviation () const
	Returns the currently configured maximum halogen-bond donor interaction direction deviation. More...

void	setMaxXBDInteractionDirDeviation (double angle)
	Sets the maximum halogen-bond donor interaction direction deviation. More...

double	getMaxXBAInteractionDirDeviation () const
	Returns the currently configured maximum halogen-bond acceptor interaction direction deviation. More...

void	setMaxXBAInteractionDirDeviation (double angle)
	Sets the maximum halogen-bond acceptor interaction direction deviation. More...

double	getMaxAROrientationDeviation () const
	Returns the currently configured maximum aromatic feature orientation deviation. More...

void	setMaxAROrientationDeviation (double angle)
	Sets the maximum aromatic feature orientation deviation. More...

double	operator() (const Feature &ftr1, const Feature &ftr2) const
	Calculates a score reflecting the goodness of the spatial feature orientation match. More...

double	operator() (const Feature &ftr1, const Feature &ftr2, const Math::Matrix4D &xform) const
	Calculates a score reflecting the goodness of the spatial feature orientation match. More...

Static Public Attributes
static constexpr double	DEF_MAX_HBA_INTERACTION_DIR_ANGLE = 85.0
	Default maximum H-bond acceptor interaction direction angle in degrees. More...

static constexpr double	DEF_MAX_HBA_ORIENTATION_DEVIATION = 45.0
	Default maximum H-bond acceptor orientation deviation in degrees. More...

static constexpr double	DEF_MAX_HBD_INTERACTION_DIR_DEVIATION = 45.0
	Default maximum H-bond donor interaction direction deviation in degrees. More...

static constexpr double	DEF_MAX_XBA_INTERACTION_DIR_DEVIATION = 45.0
	Default maximum halogen-bond acceptor interaction direction deviation in degrees. More...

static constexpr double	DEF_MAX_XBD_INTERACTION_DIR_DEVIATION = 45.0
	Default maximum halogen-bond donor interaction direction deviation in degrees. More...

static constexpr double	DEF_MAX_AR_ORIENTATION_DEVIATION = 45.0
	Default maximum aromatic feature orientation deviation in degrees. More...

Detailed Description

Match functor that quantifies the goodness of the spatial orientation match between two pharmacophore features, applying type-specific tolerances for H-bond donor/acceptor, halogen-bond donor/acceptor and aromatic features.

Constructor & Destructor Documentation

◆ FeatureGeometryMatchFunctor()

CDPL::Pharm::FeatureGeometryMatchFunctor::FeatureGeometryMatchFunctor	(	double	max_hba_int_dir_angle = `DEF_MAX_HBA_INTERACTION_DIR_ANGLE`,
		double	max_hba_orient_dev = `DEF_MAX_HBA_ORIENTATION_DEVIATION`,
		double	max_hbd_int_dir_dev = `DEF_MAX_HBD_INTERACTION_DIR_DEVIATION`,
		double	max_xba_int_dir_dev = `DEF_MAX_XBA_INTERACTION_DIR_DEVIATION`,
		double	max_xbd_int_dir_dev = `DEF_MAX_XBD_INTERACTION_DIR_DEVIATION`,
		double	max_ar_orient_dev = `DEF_MAX_AR_ORIENTATION_DEVIATION`
	)

Constructs a FeatureGeometryMatchFunctor with the specified per-type angle tolerances.

Parameters

max_hba_int_dir_angle	The maximum H-bond acceptor interaction direction angle.
max_hba_orient_dev	The maximum H-bond acceptor orientation deviation.
max_hbd_int_dir_dev	The maximum H-bond donor interaction direction deviation.
max_xba_int_dir_dev	The maximum halogen-bond acceptor interaction direction deviation.
max_xbd_int_dir_dev	The maximum halogen-bond donor interaction direction deviation.
max_ar_orient_dev	The maximum aromatic feature orientation deviation.

Member Function Documentation

◆ getMaxHBAInteractionDirAngle()

double CDPL::Pharm::FeatureGeometryMatchFunctor::getMaxHBAInteractionDirAngle ( ) const

Returns the currently configured maximum H-bond acceptor interaction direction angle.

Returns: The maximum HBA interaction direction angle in degrees.

◆ setMaxHBAInteractionDirAngle()

void CDPL::Pharm::FeatureGeometryMatchFunctor::setMaxHBAInteractionDirAngle ( double angle )

Sets the maximum H-bond acceptor interaction direction angle.

Parameters

angle The new maximum HBA interaction direction angle in degrees.

◆ getMaxHBAOrientationDeviation()

double CDPL::Pharm::FeatureGeometryMatchFunctor::getMaxHBAOrientationDeviation ( ) const

Returns the currently configured maximum H-bond acceptor orientation deviation.

Returns: The maximum HBA orientation deviation in degrees.

◆ setMaxHBAOrientationDeviation()

void CDPL::Pharm::FeatureGeometryMatchFunctor::setMaxHBAOrientationDeviation ( double angle )

Sets the maximum H-bond acceptor orientation deviation.

Parameters

angle The new maximum HBA orientation deviation in degrees.

◆ getMaxHBDInteractionDirDeviation()

double CDPL::Pharm::FeatureGeometryMatchFunctor::getMaxHBDInteractionDirDeviation ( ) const

Returns the currently configured maximum H-bond donor interaction direction deviation.

Returns: The maximum HBD interaction direction deviation in degrees.

◆ setMaxHBDInteractionDirDeviation()

void CDPL::Pharm::FeatureGeometryMatchFunctor::setMaxHBDInteractionDirDeviation ( double angle )

Sets the maximum H-bond donor interaction direction deviation.

Parameters

angle The new maximum HBD interaction direction deviation in degrees.

◆ getMaxXBDInteractionDirDeviation()

double CDPL::Pharm::FeatureGeometryMatchFunctor::getMaxXBDInteractionDirDeviation ( ) const

Returns the currently configured maximum halogen-bond donor interaction direction deviation.

Returns: The maximum XBD interaction direction deviation in degrees.

◆ setMaxXBDInteractionDirDeviation()

void CDPL::Pharm::FeatureGeometryMatchFunctor::setMaxXBDInteractionDirDeviation ( double angle )

Sets the maximum halogen-bond donor interaction direction deviation.

Parameters

angle The new maximum XBD interaction direction deviation in degrees.

◆ getMaxXBAInteractionDirDeviation()

double CDPL::Pharm::FeatureGeometryMatchFunctor::getMaxXBAInteractionDirDeviation ( ) const

Returns the currently configured maximum halogen-bond acceptor interaction direction deviation.

Returns: The maximum XBA interaction direction deviation in degrees.

◆ setMaxXBAInteractionDirDeviation()

void CDPL::Pharm::FeatureGeometryMatchFunctor::setMaxXBAInteractionDirDeviation ( double angle )

Sets the maximum halogen-bond acceptor interaction direction deviation.

Parameters

angle The new maximum XBA interaction direction deviation in degrees.

◆ getMaxAROrientationDeviation()

double CDPL::Pharm::FeatureGeometryMatchFunctor::getMaxAROrientationDeviation ( ) const

Returns the currently configured maximum aromatic feature orientation deviation.

Returns: The maximum aromatic orientation deviation in degrees.

◆ setMaxAROrientationDeviation()

void CDPL::Pharm::FeatureGeometryMatchFunctor::setMaxAROrientationDeviation ( double angle )

Sets the maximum aromatic feature orientation deviation.

Parameters

angle The new maximum aromatic orientation deviation in degrees.

◆ operator()() [1/2]

double CDPL::Pharm::FeatureGeometryMatchFunctor::operator()	(	const Feature &	ftr1,
		const Feature &	ftr2
	)		const

Calculates a score reflecting the goodness of the spatial feature orientation match.

Parameters

ftr1	The first feature.
ftr2	The second feature.

Returns: A score from 0 (=spatial deviation outside the allowed range) and 1 (optimum match) describing the goodness of the spatial orientation match of the two features.

◆ operator()() [2/2]

double CDPL::Pharm::FeatureGeometryMatchFunctor::operator()	(	const Feature &	ftr1,
		const Feature &	ftr2,
		const Math::Matrix4D &	xform
	)		const

Calculates a score reflecting the goodness of the spatial feature orientation match.

Parameters

ftr1	The first feature.
ftr2	The second feature.
xform	The transformation to apply to the spatial orientation of the second feature.

Returns: A score from 0 (=spatial deviation outside the allowed range) and 1 (optimum match) describing the goodness of the spatial orientation match of the two features.

Member Data Documentation

◆ DEF_MAX_HBA_INTERACTION_DIR_ANGLE

constexpr double CDPL::Pharm::FeatureGeometryMatchFunctor::DEF_MAX_HBA_INTERACTION_DIR_ANGLE = 85.0

staticconstexpr

Default maximum H-bond acceptor interaction direction angle in degrees.

◆ DEF_MAX_HBA_ORIENTATION_DEVIATION

constexpr double CDPL::Pharm::FeatureGeometryMatchFunctor::DEF_MAX_HBA_ORIENTATION_DEVIATION = 45.0

staticconstexpr

Default maximum H-bond acceptor orientation deviation in degrees.

◆ DEF_MAX_HBD_INTERACTION_DIR_DEVIATION

constexpr double CDPL::Pharm::FeatureGeometryMatchFunctor::DEF_MAX_HBD_INTERACTION_DIR_DEVIATION = 45.0

staticconstexpr

Default maximum H-bond donor interaction direction deviation in degrees.

◆ DEF_MAX_XBA_INTERACTION_DIR_DEVIATION

constexpr double CDPL::Pharm::FeatureGeometryMatchFunctor::DEF_MAX_XBA_INTERACTION_DIR_DEVIATION = 45.0

staticconstexpr

Default maximum halogen-bond acceptor interaction direction deviation in degrees.

◆ DEF_MAX_XBD_INTERACTION_DIR_DEVIATION

constexpr double CDPL::Pharm::FeatureGeometryMatchFunctor::DEF_MAX_XBD_INTERACTION_DIR_DEVIATION = 45.0

staticconstexpr

Default maximum halogen-bond donor interaction direction deviation in degrees.

◆ DEF_MAX_AR_ORIENTATION_DEVIATION

constexpr double CDPL::Pharm::FeatureGeometryMatchFunctor::DEF_MAX_AR_ORIENTATION_DEVIATION = 45.0

staticconstexpr

Default maximum aromatic feature orientation deviation in degrees.

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

FeatureGeometryMatchFunctor.hpp

Public Member Functions

Static Public Attributes

Detailed Description

Constructor & Destructor Documentation

◆ FeatureGeometryMatchFunctor()

Member Function Documentation

◆ getMaxHBAInteractionDirAngle()

◆ setMaxHBAInteractionDirAngle()

◆ getMaxHBAOrientationDeviation()

◆ setMaxHBAOrientationDeviation()

◆ getMaxHBDInteractionDirDeviation()

◆ setMaxHBDInteractionDirDeviation()

◆ getMaxXBDInteractionDirDeviation()

◆ setMaxXBDInteractionDirDeviation()

◆ getMaxXBAInteractionDirDeviation()

◆ setMaxXBAInteractionDirDeviation()

◆ getMaxAROrientationDeviation()

◆ setMaxAROrientationDeviation()

◆ operator()() [1/2]

◆ operator()() [2/2]

Member Data Documentation

◆ DEF_MAX_HBA_INTERACTION_DIR_ANGLE

◆ DEF_MAX_HBA_ORIENTATION_DEVIATION

◆ DEF_MAX_HBD_INTERACTION_DIR_DEVIATION

◆ DEF_MAX_XBA_INTERACTION_DIR_DEVIATION

◆ DEF_MAX_XBD_INTERACTION_DIR_DEVIATION

◆ DEF_MAX_AR_ORIENTATION_DEVIATION