CDPL.Pharm.XBondingInteractionScore Class Reference

XBondingInteractionScore. More...

Inheritance diagram for CDPL.Pharm.XBondingInteractionScore:

Public Member Functions
None	__init__ (XBondingInteractionScore score)
	Initializes a copy of the XBondingInteractionScore instance score. More...
None	__init__ (bool don_acc, float min_ax_dist=1.6, float max_ax_dist=4.0, float min_axb_ang=150.0, float max_acc_ang=35.0)
	Constructs a XBondingInteractionScore functor with the specified scores. More...
None	setDistanceScoringFunction (DoubleDoubleFunctor func)
None	setAcceptorAngleScoringFunction (DoubleDoubleFunctor func)
None	setAXBAngleScoringFunction (DoubleDoubleFunctor func)
float	getMinAXDistance ()
float	getMaxAXDistance ()
float	getMinAXBAngle ()
float	getMaxAcceptorAngle ()
XBondingInteractionScore	assign (XBondingInteractionScore constr)
	Replaces the current state of self with a copy of the state of the XBondingInteractionScore instance constr. More...
Public Member Functions inherited from CDPL.Pharm.FeatureInteractionScore
None	__init__ ()
	Initializes the FeatureInteractionScore instance.
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
float	__call__ (Feature arg2, Feature self)
float	__call__ (Math.Vector3D arg2, Feature self)

Static Public Attributes
float	DEF_MIN_AX_DISTANCE = 1.6
float	DEF_MAX_AX_DISTANCE = 4.0
float	DEF_MIN_AXB_ANGLE = 150.0
float	DEF_MAX_ACC_ANGLE = 35.0

Properties
	minAXDistance = property(getMinAXDistance)
	maxAXDistance = property(getMaxAXDistance)
	minAXBAngle = property(getMinAXBAngle)
	maxAcceptorAngle = property(getMaxAcceptorAngle)
Properties inherited from CDPL.Pharm.FeatureInteractionScore
	objectID = property(getObjectID)

Detailed Description

XBondingInteractionScore.

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.Pharm.XBondingInteractionScore.__init__

(

XBondingInteractionScore

score

)

Initializes a copy of the XBondingInteractionScore instance score.

Parameters

score

The XBondingInteractionScore instance to copy.

__init__() [2/2]

None CDPL.Pharm.XBondingInteractionScore.__init__	(	bool	don_acc,
		float	min_ax_dist = 1.6,
		float	max_ax_dist = 4.0,
		float	min_axb_ang = 150.0,
		float	max_acc_ang = 35.0
	)

Constructs a XBondingInteractionScore functor with the specified scores.

Parameters

don_acc	True if the first feature argument represents the donor- and the second one the acceptor-feature, and False otherwise.
min_ax_dist	The minimum allowed distance between the halogen-atom and the acceptor-feature.
max_ax_dist	The maximum allowed distance between the halogen-atom and the acceptor-feature.
min_axb_ang	The minimum allowed angle between the vectors halogen->acceptor snd halogen->bound atom.
max_acc_ang	The maximum allowed angle deviation from the acceptor's preferred X-bonding direction.

Member Function Documentation

setDistanceScoringFunction()

None CDPL.Pharm.XBondingInteractionScore.setDistanceScoringFunction

(

DoubleDoubleFunctor

func

)

Parameters

func

setAcceptorAngleScoringFunction()

None CDPL.Pharm.XBondingInteractionScore.setAcceptorAngleScoringFunction

(

DoubleDoubleFunctor

func

)

Parameters

func

setAXBAngleScoringFunction()

None CDPL.Pharm.XBondingInteractionScore.setAXBAngleScoringFunction

(

DoubleDoubleFunctor

func

)

Parameters

func

getMinAXDistance()

float CDPL.Pharm.XBondingInteractionScore.getMinAXDistance

(

)

Returns

getMaxAXDistance()

float CDPL.Pharm.XBondingInteractionScore.getMaxAXDistance

(

)

Returns

getMinAXBAngle()

float CDPL.Pharm.XBondingInteractionScore.getMinAXBAngle

(

)

Returns

getMaxAcceptorAngle()

float CDPL.Pharm.XBondingInteractionScore.getMaxAcceptorAngle

(

)

Returns

assign()

XBondingInteractionScore CDPL.Pharm.XBondingInteractionScore.assign

(

XBondingInteractionScore

constr

)

Replaces the current state of self with a copy of the state of the XBondingInteractionScore instance constr.

Parameters

constr

The XBondingInteractionScore instance to copy.

Returns

self