CDPL.Pharm.CationPiInteractionConstraint Class Reference

Constraint functor that tests whether an aromatic/cationic feature pair satisfies the geometric criteria for a cation-π interaction (center distance plus cation-to-ring-plane-normal angle). More...

Inheritance diagram for CDPL.Pharm.CationPiInteractionConstraint:

Public Member Functions
None	__init__ (CationPiInteractionConstraint constr)
	Initializes a copy of the CationPiInteractionConstraint instance constr. More...
None	__init__ (bool aro_cat, float min_dist=3.5, float max_dist=5.5, float max_ang=45.0)
	Constructs a CationPiInteractionConstraint functor with the specified constraints. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
float	getMinDistance ()
	Returns the currently configured minimum cation-aromatic distance. More...
float	getMaxDistance ()
	Returns the currently configured maximum cation-aromatic distance. More...
float	getMaxAngle ()
	Returns the currently configured maximum angle between cation displacement and aromatic-plane normal. More...
CationPiInteractionConstraint	assign (CationPiInteractionConstraint constr)
	Replaces the current state of self with a copy of the state of the CationPiInteractionConstraint instance constr. More...
bool	__call__ (Feature ftr1, Feature ftr2)
	Tests whether ftr1 and ftr2 satisfy the geometric cation-π criteria. More...

Static Public Attributes
float	DEF_MIN_DISTANCE = 3.5
	Default minimum cation-to-aromatic-center distance in Ångstrom.
float	DEF_MAX_DISTANCE = 5.5
	Default maximum cation-to-aromatic-center distance in Ångstrom.
float	DEF_MAX_ANGLE = 45.0
	Default maximum angle between cation displacement and aromatic-ring plane normal in degrees.

Properties
	objectID = property(getObjectID)
	minDistance = property(getMinDistance)
	maxDistance = property(getMaxDistance)
	maxAngle = property(getMaxAngle)

Detailed Description

Constraint functor that tests whether an aromatic/cationic feature pair satisfies the geometric criteria for a cation-π interaction (center distance plus cation-to-ring-plane-normal angle).

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.Pharm.CationPiInteractionConstraint.__init__

(

CationPiInteractionConstraint

constr

)

Initializes a copy of the CationPiInteractionConstraint instance constr.

Parameters

constr

The CationPiInteractionConstraint instance to copy.

__init__() [2/2]

None CDPL.Pharm.CationPiInteractionConstraint.__init__	(	bool	aro_cat,
		float	min_dist = 3.5,
		float	max_dist = 5.5,
		float	max_ang = 45.0
	)

Constructs a CationPiInteractionConstraint 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

getObjectID()

int CDPL.Pharm.CationPiInteractionConstraint.getObjectID

(

)

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

Different Python CationPiInteractionConstraint 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 CationPiInteractionConstraint 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.

getMinDistance()

float CDPL.Pharm.CationPiInteractionConstraint.getMinDistance

(

)

Returns the currently configured minimum cation-aromatic distance.

Returns

The minimum distance.

getMaxDistance()

float CDPL.Pharm.CationPiInteractionConstraint.getMaxDistance

(

)

Returns the currently configured maximum cation-aromatic distance.

Returns

The maximum distance.

getMaxAngle()

float CDPL.Pharm.CationPiInteractionConstraint.getMaxAngle

(

)

Returns the currently configured maximum angle between cation displacement and aromatic-plane normal.

Returns

The maximum angle in degrees.

assign()

CationPiInteractionConstraint CDPL.Pharm.CationPiInteractionConstraint.assign

(

CationPiInteractionConstraint

constr

)

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

Parameters

constr

The CationPiInteractionConstraint instance to copy.

Returns

self

__call__()

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

Tests whether ftr1 and ftr2 satisfy the geometric cation-π criteria.

Parameters

ftr1	The first feature (aromatic or cationic, depending on the constructor flag).
ftr2	The second feature.

Returns

True if the constraint is satisfied, and False otherwise.