CDPL.Pharm.CationPiInteractionScore Class Reference

CationPiInteractionScore. More...

Inheritance diagram for CDPL.Pharm.CationPiInteractionScore:

Public Member Functions
None	__init__ (CationPiInteractionScore score)
	Initializes a copy of the CationPiInteractionScore instance score. More...
None	__init__ (bool aro_cat, float min_dist=3.5, float max_dist=5.5, float max_ang=30.0)
	Constructs a CationPiInteractionScore functor with the specified constraints. More...
None	setDistanceScoringFunction (DoubleDoubleFunctor func)
None	setAngleScoringFunction (DoubleDoubleFunctor func)
float	getMinDistance ()
float	getMaxDistance ()
float	getMaxAngle ()
CationPiInteractionScore	assign (CationPiInteractionScore constr)
	Replaces the current state of self with a copy of the state of the CationPiInteractionScore 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_DISTANCE = 3.5
float	DEF_MAX_DISTANCE = 5.5
float	DEF_MAX_ANGLE = 30.0

Properties
	minDistance = property(getMinDistance)
	maxDistance = property(getMaxDistance)
	maxAngle = property(getMaxAngle)
Properties inherited from CDPL.Pharm.FeatureInteractionScore
	objectID = property(getObjectID)

Detailed Description

CationPiInteractionScore.

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.Pharm.CationPiInteractionScore.__init__

(

CationPiInteractionScore

score

)

Initializes a copy of the CationPiInteractionScore instance score.

Parameters

score

The CationPiInteractionScore instance to copy.

__init__() [2/2]

None CDPL.Pharm.CationPiInteractionScore.__init__	(	bool	aro_cat,
		float	min_dist = 3.5,
		float	max_dist = 5.5,
		float	max_ang = 30.0
	)

Constructs a CationPiInteractionScore functor with the specified constraints.

Parameters

aro_cat	True if the first feature argument represents the aromatic- and the second one the cationic-feature, and False otherwise.
min_dist	The minimum allowed distance between the cationic- and aromatic-feature centers.
max_dist	The maximum allowed distance between the cationic- and aromatic-feature centers.
max_ang	The maximum allowed angle between the cationic- and aromatic-feature plane normal.

Member Function Documentation

setDistanceScoringFunction()

None CDPL.Pharm.CationPiInteractionScore.setDistanceScoringFunction

(

DoubleDoubleFunctor

func

)

Parameters

func

setAngleScoringFunction()

None CDPL.Pharm.CationPiInteractionScore.setAngleScoringFunction

(

DoubleDoubleFunctor

func

)

Parameters

func

getMinDistance()

float CDPL.Pharm.CationPiInteractionScore.getMinDistance

(

)

Returns

getMaxDistance()

float CDPL.Pharm.CationPiInteractionScore.getMaxDistance

(

)

Returns

getMaxAngle()

float CDPL.Pharm.CationPiInteractionScore.getMaxAngle

(

)

Returns

assign()

CationPiInteractionScore CDPL.Pharm.CationPiInteractionScore.assign

(

CationPiInteractionScore

constr

)

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

Parameters

constr

The CationPiInteractionScore instance to copy.

Returns

self