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...

Inheritance diagram for CDPL.Pharm.FeatureGeometryMatchFunctor:

Public Member Functions
None	__init__ (FeatureGeometryMatchFunctor func)
	Initializes a copy of the `FeatureGeometryMatchFunctor` instance func. More...

None	__init__ (float max_hba_int_dir_angle=85.0, float max_hba_orient_dev=45.0, float max_hbd_int_dir_dev=45.0, float max_xba_int_dir_dev=45.0, float max_xbd_int_dir_dev=45.0, float max_ar_orient_dev=45.0)
	Constructs a `FeatureGeometryMatchFunctor` with the specified per-type angle tolerances. More...

int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...

FeatureGeometryMatchFunctor	assign (FeatureGeometryMatchFunctor func)
	Replaces the current state of self with a copy of the state of the `FeatureGeometryMatchFunctor` instance func. More...

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

None	setMaxHBAInteractionDirAngle (float angle)
	Sets the maximum H-bond acceptor interaction direction angle. More...

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

None	setMaxHBAOrientationDeviation (float angle)
	Sets the maximum H-bond acceptor orientation deviation. More...

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

None	setMaxHBDInteractionDirDeviation (float angle)
	Sets the maximum H-bond donor interaction direction deviation. More...

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

None	setMaxXBAInteractionDirDeviation (float angle)
	Sets the maximum halogen-bond acceptor interaction direction deviation. More...

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

None	setMaxXBDInteractionDirDeviation (float angle)
	Sets the maximum halogen-bond donor interaction direction deviation. More...

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

None	setMaxAROrientationDeviation (float angle)
	Sets the maximum aromatic feature orientation deviation. More...

bool	__call__ (Feature ftr1, Feature ftr2)
	Calculates a score reflecting the goodness of the spatial feature orientation match. More...

bool	__call__ (Feature ftr1, Feature ftr2, Math.Matrix4D xform)
	Calculates a score reflecting the goodness of the spatial feature orientation match. More...

Static Public Attributes
float	DEF_MAX_HBA_INTERACTION_DIR_ANGLE = 85.0
	Default maximum H-bond acceptor interaction direction angle in degrees.

float	DEF_MAX_HBA_ORIENTATION_DEVIATION = 45.0
	Default maximum H-bond acceptor orientation deviation in degrees.

float	DEF_MAX_HBD_INTERACTION_DIR_DEVIATION = 45.0
	Default maximum H-bond donor interaction direction deviation in degrees.

float	DEF_MAX_XBA_INTERACTION_DIR_DEVIATION = 45.0
	Default maximum halogen-bond acceptor interaction direction deviation in degrees.

float	DEF_MAX_XBD_INTERACTION_DIR_DEVIATION = 45.0
	Default maximum halogen-bond donor interaction direction deviation in degrees.

float	DEF_MAX_AR_ORIENTATION_DEVIATION = 45.0
	Default maximum aromatic feature orientation deviation in degrees.

Properties
	objectID = property(getObjectID)

	maxHBAInteractionDirAngle = property(getMaxHBAInteractionDirAngle, setMaxHBAInteractionDirAngle)

	maxHBAOrientationDeviation = property(getMaxHBAOrientationDeviation, setMaxHBAOrientationDeviation)

	maxHBDInteractionDirDeviation = property(getMaxHBDInteractionDirDeviation, setMaxHBDInteractionDirDeviation)

	maxXBDInteractionDirDeviation = property(getMaxXBDInteractionDirDeviation, setMaxXBDInteractionDirDeviation)

	maxXBAInteractionDirDeviation = property(getMaxXBAInteractionDirDeviation, setMaxXBAInteractionDirDeviation)

	maxAROrientationDeviation = property(getMaxAROrientationDeviation, setMaxAROrientationDeviation)

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

◆ init() [1/2]

None CDPL.Pharm.FeatureGeometryMatchFunctor.__init__ ( FeatureGeometryMatchFunctor func )

Initializes a copy of the FeatureGeometryMatchFunctor instance func.

Parameters

func	The `FeatureGeometryMatchFunctor` instance to copy.

◆ init() [2/2]

None CDPL.Pharm.FeatureGeometryMatchFunctor.__init__	(	float	max_hba_int_dir_angle = `85.0`,
		float	max_hba_orient_dev = `45.0`,
		float	max_hbd_int_dir_dev = `45.0`,
		float	max_xba_int_dir_dev = `45.0`,
		float	max_xbd_int_dir_dev = `45.0`,
		float	max_ar_orient_dev = `45.0`
	)

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

◆ getObjectID()

int CDPL.Pharm.FeatureGeometryMatchFunctor.getObjectID ( )

Returns the numeric identifier (ID) of the wrapped C++ class instance.

Different Python FeatureGeometryMatchFunctor instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two FeatureGeometryMatchFunctor instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().

Returns: The numeric ID of the internally referenced C++ class instance.

◆ assign()

FeatureGeometryMatchFunctor CDPL.Pharm.FeatureGeometryMatchFunctor.assign ( FeatureGeometryMatchFunctor func )

Replaces the current state of self with a copy of the state of the FeatureGeometryMatchFunctor instance func.

Parameters

func	The `FeatureGeometryMatchFunctor` instance to copy.

Returns: self

◆ getMaxHBAInteractionDirAngle()

float CDPL.Pharm.FeatureGeometryMatchFunctor.getMaxHBAInteractionDirAngle ( )

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

Returns: The maximum HBA interaction direction angle in degrees.

◆ setMaxHBAInteractionDirAngle()

None CDPL.Pharm.FeatureGeometryMatchFunctor.setMaxHBAInteractionDirAngle ( float angle )

Sets the maximum H-bond acceptor interaction direction angle.

Parameters

angle The new maximum HBA interaction direction angle in degrees.

◆ getMaxHBAOrientationDeviation()

float CDPL.Pharm.FeatureGeometryMatchFunctor.getMaxHBAOrientationDeviation ( )

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

Returns: The maximum HBA orientation deviation in degrees.

◆ setMaxHBAOrientationDeviation()

None CDPL.Pharm.FeatureGeometryMatchFunctor.setMaxHBAOrientationDeviation ( float angle )

Sets the maximum H-bond acceptor orientation deviation.

Parameters

angle The new maximum HBA orientation deviation in degrees.

◆ getMaxHBDInteractionDirDeviation()

float CDPL.Pharm.FeatureGeometryMatchFunctor.getMaxHBDInteractionDirDeviation ( )

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

Returns: The maximum HBD interaction direction deviation in degrees.

◆ setMaxHBDInteractionDirDeviation()

None CDPL.Pharm.FeatureGeometryMatchFunctor.setMaxHBDInteractionDirDeviation ( float angle )

Sets the maximum H-bond donor interaction direction deviation.

Parameters

angle The new maximum HBD interaction direction deviation in degrees.

◆ getMaxXBAInteractionDirDeviation()

float CDPL.Pharm.FeatureGeometryMatchFunctor.getMaxXBAInteractionDirDeviation ( )

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

Returns: The maximum XBA interaction direction deviation in degrees.

◆ setMaxXBAInteractionDirDeviation()

None CDPL.Pharm.FeatureGeometryMatchFunctor.setMaxXBAInteractionDirDeviation ( float angle )

Sets the maximum halogen-bond acceptor interaction direction deviation.

Parameters

angle The new maximum XBA interaction direction deviation in degrees.

◆ getMaxXBDInteractionDirDeviation()

float CDPL.Pharm.FeatureGeometryMatchFunctor.getMaxXBDInteractionDirDeviation ( )

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

Returns: The maximum XBD interaction direction deviation in degrees.

◆ setMaxXBDInteractionDirDeviation()

None CDPL.Pharm.FeatureGeometryMatchFunctor.setMaxXBDInteractionDirDeviation ( float angle )

Sets the maximum halogen-bond donor interaction direction deviation.

Parameters

angle The new maximum XBD interaction direction deviation in degrees.

◆ getMaxAROrientationDeviation()

float CDPL.Pharm.FeatureGeometryMatchFunctor.getMaxAROrientationDeviation ( )

Returns the currently configured maximum aromatic feature orientation deviation.

Returns: The maximum aromatic orientation deviation in degrees.

◆ setMaxAROrientationDeviation()

None CDPL.Pharm.FeatureGeometryMatchFunctor.setMaxAROrientationDeviation ( float angle )

Sets the maximum aromatic feature orientation deviation.

Parameters

angle The new maximum aromatic orientation deviation in degrees.

◆ call() [1/2]

bool CDPL.Pharm.FeatureGeometryMatchFunctor.__call__	(	Feature	ftr1,
		Feature	ftr2
	)

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.

◆ call() [2/2]

bool CDPL.Pharm.FeatureGeometryMatchFunctor.__call__	(	Feature	ftr1,
		Feature	ftr2,
		Math.Matrix4D	xform
	)

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.

Public Member Functions

Static Public Attributes

Properties

Detailed Description

Constructor & Destructor Documentation

◆ __init__() [1/2]

◆ __init__() [2/2]

Member Function Documentation

◆ getObjectID()

◆ assign()

◆ getMaxHBAInteractionDirAngle()

◆ setMaxHBAInteractionDirAngle()

◆ getMaxHBAOrientationDeviation()

◆ setMaxHBAOrientationDeviation()

◆ getMaxHBDInteractionDirDeviation()

◆ setMaxHBDInteractionDirDeviation()

◆ getMaxXBAInteractionDirDeviation()

◆ setMaxXBAInteractionDirDeviation()

◆ getMaxXBDInteractionDirDeviation()

◆ setMaxXBDInteractionDirDeviation()

◆ getMaxAROrientationDeviation()

◆ setMaxAROrientationDeviation()

◆ __call__() [1/2]

◆ __call__() [2/2]

◆ init() [1/2]

◆ init() [2/2]

◆ call() [1/2]

◆ call() [2/2]