OEInteractionHint

class OEInteractionHint : public OESystem::OEBase

The OEInteractionHint class is a container that stores a typed interaction between two fragments (OEInteractionHintFragment) of an OEInteractionHintContainer object.

../../_images/interactionhint.svg

Schematic representation of interaction hint container

See also

See also

The following built-in interaction hint types are available:

Code Examples

OpenEye Python Cookbook recipes:

Constructors

OEInteractionHint(rhs: OEInteractionHint) -> OEInteractionHint

Constructs an OEInteractionHint object with the given parameters.

container

The OEInteractionHintContainer object the two fragments belong to.

fragBgn, fragEnd

The two fragments of the interaction. The first fragment is going to be considered as the ‘begin’ fragment, while the second one will be the considered as the ‘end’ fragment.

type

The type of the interaction that is derived from the OEInteractionHintTypeBase abstract base class.

See also

OEInteractionHint(rhs: OEInteractionHint) -> OEInteractionHint

Copy constructor.

CreateCopy

CreateCopy() -> OEBase

Deep copy constructor that returns a copy of the object. The memory of the returned OEInteractionHint object is dynamically allocated and owned by the caller.

HasCalculatedGeometry

HasCalculatedGeometry(name: str) -> bool

Returns true if the interaction hint has the geometry calculated with the given name.

name

The name of the calculated geometry. All interaction hint geometry names start with the bio:interaction: prefix. The OEInteractionHint.HasCalculatedGeometry method can be invoked with or without the bio:interaction: prefix in the given name.

See also

GetBgnFragment

GetBgnFragment() -> OEInteractionHintFragment

Returns the ‘begin’ fragment of the interaction. The ‘begin’ fragment is defined when the interaction is constructed.

See also

Note

In case of an “unpaired” interaction both the OEInteractionHint.GetBgnFragment and OEInteractionHint.GetEndFragment methods will point to the same fragment.

See Also: OEIsUnpairedInteractionHint predicate

GetCalculatedGeometry

GetCalculatedGeometry(name: str) -> float

Returns the calculated geometry of the interaction (such as distance or angle). The “distance” values are given in Angstroms, and all “angle” values are given in radians.

name

The name of the calculated geometry. All interaction hint geometry names start with the bio:interaction: prefix. The OEInteractionHint.GetCalculatedGeometry method can be invoked with or without the bio:interaction: prefix in the given name.

Hint

It is a good practice to call OEInteractionHint.HasCalculatedGeometry beforehand to check whether the interaction hint has a geometry with a given name.

Example:

if inter.HasCalculatedGeometry("distance"):
    distance = inter.GetCalculatedGeometry("distance")
    print("distance: {:.3f}  Angstrom(s)".format(distance))
if inter.HasCalculatedGeometry("acceptor-angle"):
    angle = math.degrees(inter.GetCalculatedGeometry("acceptor-angle"))
    print("acceptor angle: {:.3f} degree(s)".format(angle))

See also

GetCalculatedGeometries

GetCalculatedGeometries() -> Iterable[str]

Returns an iterator over the geometry names of the interaction hint.

See also

GetDataType

GetDataType() -> void

This function is used to perform run-time type identification.

See also

GetDetails

GetDetails() -> str

Returns the string data associated with the OEInteractionHint object.

GetEndFragment

GetEndFragment() -> OEInteractionHintFragment

Returns the ‘end’ fragment of the interaction. The ‘end’ fragment is defined when the interaction is constructed.

See also

Note

In case of an “unpaired” interaction both the OEInteractionHint.GetBgnFragment and OEInteractionHint.GetEndFragment methods will point to the same fragment.

See Also: OEIsUnpairedInteractionHint predicate

GetFragment

GetFragment(arg2: OEInteractionHintComponentTypeBase) -> OEInteractionHintFragment

Returns the pointer to one fragment with the given component type. If neither the ‘begin’ nor the ‘end’ fragment has the given type, a NULL pointer will be returned.

Warning

In case of an intramolecular interaction, the OEInteractionHint.GetFragment can return a NULL pointer, so the return value should always be checked.

See also

The following built-in component types are available:

GetInteractionType

GetInteractionType() -> OEInteractionHintTypeBase

Returns the interaction type of the OEInteractionHint object.

See also

The following built-in fragment connection types are available:

GetWeight

GetWeight() -> float

Returns the ‘weight’ (or score) associated with the OEInteractionHint object.

IsDataType

IsDataType(arg2: void) -> bool

Returns whether type is the same as the instance this method is called on.

See also

IsInter

IsInter() -> bool

Returns whether the two fragments of the OEInteractionHint object belongs to the different molecules.

IsIntra

IsIntra() -> bool

Returns whether the two fragments of the OEInteractionHint object belongs to the same molecule.

IsValid

IsValid() -> bool

Returns whether the OEInteractionHint object represents a valid interaction defined by the type associated with it.

SetDetails

SetDetails(details: str) -> None

Sets string data associated with the OEInteractionHint object.

SetWeight

SetWeight(arg2: float) -> None

Sets the ‘weight’ associated with the OEInteractionHint object.

weight

This number has to be in the range of [0.0, 1.0].