CDPL.Pharm.XBondingInteractionConstraint Class Reference

Constraint functor that tests whether a halogen-bond donor/acceptor feature pair satisfies the geometric criteria for a halogen bond (halogen-acceptor distance plus the two characteristic angles). More...

Inheritance diagram for CDPL.Pharm.XBondingInteractionConstraint:

Public Member Functions
None	__init__ (XBondingInteractionConstraint constr)
	Initializes a copy of the XBondingInteractionConstraint instance constr. More...
None	__init__ (bool don_acc, float min_ax_dist=1.6, float max_ax_dist=1.6, float min_axb_ang=135.0, float max_acc_ang=45.0)
	Constructs a XBondingInteractionConstraint functor with the specified constraints. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
float	getMinAXDistance ()
	Returns the currently configured minimum halogen-acceptor distance. More...
float	getMaxAXDistance ()
	Returns the currently configured maximum halogen-acceptor distance. More...
float	getMinAXBAngle ()
	Returns the currently configured minimum acceptor-halogen-bound-atom angle. More...
float	getMaxAcceptorAngle ()
	Returns the currently configured maximum deviation from the acceptor's preferred X-bonding direction. More...
XBondingInteractionConstraint	assign (XBondingInteractionConstraint constr)
	Replaces the current state of self with a copy of the state of the XBondingInteractionConstraint instance constr. More...
bool	__call__ (Feature ftr1, Feature ftr2)
	Tests whether ftr1 and ftr2 satisfy the geometric halogen-bond criteria. More...

Static Public Attributes
float	DEF_MIN_AX_DISTANCE = 1.6
	Default minimum halogen-acceptor distance in Ångstrom.
float	DEF_MAX_AX_DISTANCE = 3.75
	Default maximum halogen-acceptor distance in Ångstrom.
float	DEF_MIN_AXB_ANGLE = 135.0
	Default minimum acceptor-halogen-bound-atom angle in degrees.
float	DEF_MAX_ACC_ANGLE = 45.0
	Default maximum deviation from the acceptor's preferred X-bonding direction in degrees.

Properties
	objectID = property(getObjectID)
	minAXDistance = property(getMinAXDistance)
	maxAXDistance = property(getMaxAXDistance)
	minAXBAngle = property(getMinAXBAngle)
	maxAcceptorAngle = property(getMaxAcceptorAngle)

Detailed Description

Constraint functor that tests whether a halogen-bond donor/acceptor feature pair satisfies the geometric criteria for a halogen bond (halogen-acceptor distance plus the two characteristic angles).

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.Pharm.XBondingInteractionConstraint.__init__

(

XBondingInteractionConstraint

constr

)

Initializes a copy of the XBondingInteractionConstraint instance constr.

Parameters

constr

The XBondingInteractionConstraint instance to copy.

__init__() [2/2]

None CDPL.Pharm.XBondingInteractionConstraint.__init__	(	bool	don_acc,
		float	min_ax_dist = 1.6,
		float	max_ax_dist = 1.6,
		float	min_axb_ang = 135.0,
		float	max_acc_ang = 45.0
	)

Constructs a XBondingInteractionConstraint functor with the specified constraints.

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

getObjectID()

int CDPL.Pharm.XBondingInteractionConstraint.getObjectID

(

)

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

Different Python XBondingInteractionConstraint 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 XBondingInteractionConstraint 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.

getMinAXDistance()

float CDPL.Pharm.XBondingInteractionConstraint.getMinAXDistance

(

)

Returns the currently configured minimum halogen-acceptor distance.

Returns

The minimum AX distance.

getMaxAXDistance()

float CDPL.Pharm.XBondingInteractionConstraint.getMaxAXDistance

(

)

Returns the currently configured maximum halogen-acceptor distance.

Returns

The maximum AX distance.

getMinAXBAngle()

float CDPL.Pharm.XBondingInteractionConstraint.getMinAXBAngle

(

)

Returns the currently configured minimum acceptor-halogen-bound-atom angle.

Returns

The minimum AXB angle in degrees.

getMaxAcceptorAngle()

float CDPL.Pharm.XBondingInteractionConstraint.getMaxAcceptorAngle

(

)

Returns the currently configured maximum deviation from the acceptor's preferred X-bonding direction.

Returns

The maximum acceptor angle in degrees.

assign()

XBondingInteractionConstraint CDPL.Pharm.XBondingInteractionConstraint.assign

(

XBondingInteractionConstraint

constr

)

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

Parameters

constr

The XBondingInteractionConstraint instance to copy.

Returns

self

__call__()

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

Tests whether ftr1 and ftr2 satisfy the geometric halogen-bond criteria.

Parameters

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

Returns

True if the constraint is satisfied, and False otherwise.