CDPL.Pharm.HBondingInteractionConstraint Class Reference

Constraint functor that tests whether a Pharm.Feature pair satisfies geometric H-bond criteria (H-bond length plus acceptor-H-donor and H-bond-direction-to-acceptor-vector angles). More...

Inheritance diagram for CDPL.Pharm.HBondingInteractionConstraint:

Public Member Functions
None	__init__ (HBondingInteractionConstraint constr)
	Initializes a copy of the HBondingInteractionConstraint instance constr. More...
None	__init__ (bool don_acc, float min_len=1.2, float max_len=1.2, float min_ahd_ang=130.0, float max_acc_ang=85.0)
	Constructs a HBondingInteractionConstraint functor with the specified constraints. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
float	getMinLength ()
	Returns the currently configured minimum H-bond length. More...
float	getMaxLength ()
	Returns the currently configured maximum H-bond length. More...
float	getMinAHDAngle ()
	Returns the currently configured minimum acceptor-hydrogen-donor angle. More...
float	getMaxAcceptorAngle ()
	Returns the currently configured maximum H-bond direction to acceptor-vector angle. More...
HBondingInteractionConstraint	assign (HBondingInteractionConstraint constr)
	Replaces the current state of self with a copy of the state of the HBondingInteractionConstraint instance constr. More...
bool	__call__ (Feature ftr1, Feature ftr2)
	Tests whether ftr1 and ftr2 satisfy the geometric H-bond constraints. More...

Static Public Attributes
float	DEF_MIN_HB_LENGTH = 1.2
	Default minimum H-bond length in Ångstrom.
float	DEF_MAX_HB_LENGTH = 2.8
	Default maximum H-bond length in Ångstrom.
float	DEF_MIN_AHD_ANGLE = 130.0
	Default minimum acceptor-hydrogen-donor angle in degrees.
float	DEF_MAX_ACC_ANGLE = 85.0
	Default maximum H-bond direction to acceptor-vector angle in degrees.

Properties
	objectID = property(getObjectID)
	minLength = property(getMinLength)
	maxLength = property(getMaxLength)
	minAHDAngle = property(getMinAHDAngle)
	maxAcceptorAngle = property(getMaxAcceptorAngle)

Detailed Description

Constraint functor that tests whether a Pharm.Feature pair satisfies geometric H-bond criteria (H-bond length plus acceptor-H-donor and H-bond-direction-to-acceptor-vector angles).

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.Pharm.HBondingInteractionConstraint.__init__

(

HBondingInteractionConstraint

constr

)

Initializes a copy of the HBondingInteractionConstraint instance constr.

Parameters

constr

The HBondingInteractionConstraint instance to copy.

__init__() [2/2]

None CDPL.Pharm.HBondingInteractionConstraint.__init__	(	bool	don_acc,
		float	min_len = 1.2,
		float	max_len = 1.2,
		float	min_ahd_ang = 130.0,
		float	max_acc_ang = 85.0
	)

Constructs a HBondingInteractionConstraint 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_len	The minimum allowed length of the H-bond (distance between the hydrogen-atom and acceptor-feature).
max_len	The maximum allowed length of the H-bond (distance between the hydrogen-atom and acceptor-feature).
min_ahd_ang	The minimum allowed angle between the acceptor-feature, hydrogen-atom and donor-feature.
max_acc_ang	The maximum allowed angle between the H-bond direction and the acceptor-feature vector.

Member Function Documentation

getObjectID()

int CDPL.Pharm.HBondingInteractionConstraint.getObjectID

(

)

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

Different Python HBondingInteractionConstraint 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 HBondingInteractionConstraint 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.

getMinLength()

float CDPL.Pharm.HBondingInteractionConstraint.getMinLength

(

)

Returns the currently configured minimum H-bond length.

Returns

The minimum H-bond length.

getMaxLength()

float CDPL.Pharm.HBondingInteractionConstraint.getMaxLength

(

)

Returns the currently configured maximum H-bond length.

Returns

The maximum H-bond length.

getMinAHDAngle()

float CDPL.Pharm.HBondingInteractionConstraint.getMinAHDAngle

(

)

Returns the currently configured minimum acceptor-hydrogen-donor angle.

Returns

The minimum AHD angle in degrees.

getMaxAcceptorAngle()

float CDPL.Pharm.HBondingInteractionConstraint.getMaxAcceptorAngle

(

)

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

Returns

The maximum acceptor angle in degrees.

assign()

HBondingInteractionConstraint CDPL.Pharm.HBondingInteractionConstraint.assign

(

HBondingInteractionConstraint

constr

)

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

Parameters

constr

The HBondingInteractionConstraint instance to copy.

Returns

self

__call__()

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

Tests whether ftr1 and ftr2 satisfy the geometric H-bond constraints.

Parameters

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

Returns

True if the H-bond constraints are satisfied, and False otherwise.