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.

Schematic representation of interaction hint container¶

See also

The following built-in interaction hint types are available:

Code Examples

Perceive and Print Protein-Ligand Interactions OEChem TK example
Depicting Active Site Interactions Grapheme TK example
Accessing Interaction Hint Information OpenEye Python Cookbook recipe

Constructors¶

OEInteractionHint(const OEInteractionHintContainerImpl *container,
                  const OEInteractionHintFragment *fragBgn,
                  const OEInteractionHintFragment *fragEnd,
                  const OEInteractionHintTypeBase &itype)

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.GetBgnFragment method
OEInteractionHint.GetEndFragment method

OEInteractionHint(const OEInteractionHint &rhs)

Copy constructor.

operator=¶

OEInteractionHint &operator=(const OEInteractionHint &rhs)

Assignment operator.

CreateCopy¶

OESystem::OEBase *CreateCopy() const

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¶

bool HasCalculatedGeometry(const std::string& name) const

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

Accessing Calculated Interaction Hint Geometries section
OEInteractionHint.GetCalculatedGeometry method
OEInteractionHint.GetCalculatedGeometries method

GetBgnFragment¶

const OEInteractionHintFragment *GetBgnFragment() const

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

See also

OEInteractionHint.Constructors method

GetCalculatedGeometry¶

double GetCalculatedGeometry(const std::string& name) const

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

Accessing Calculated Interaction Hint Geometries section
OEInteractionHint.HasCalculatedGeometry method
OEInteractionHint.GetCalculatedGeometries method

GetCalculatedGeometries¶

OESystem::OEIterBase<const std::string>* GetCalculatedGeometries() const

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

See also

Accessing Calculated Interaction Hint Geometries section
OEInteractionHint.HasCalculatedGeometry method
OEInteractionHint.GetCalculatedGeometry method
OEGetCalculatedInteractionGeometries function

GetDataType¶

const void *GetDataType() const

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

See also

OEBase.GetDataType method in the OEChem TK manual

GetDetails¶

std::string GetDetails() const

Returns the string data associated with the OEInteractionHint object.

GetEndFragment¶

const OEInteractionHintFragment *GetEndFragment() const

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

See also

OEInteractionHint.Constructors method

GetFragment¶

const OEInteractionHintFragment *
  GetFragment(const OEInteractionHintComponentTypeBase &) const

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¶

const OEInteractionHintTypeBase &GetInteractionType() const

Returns the interaction type of the OEInteractionHint object.

See also

The following built-in fragment connection types are available:

GetWeight¶

double GetWeight() const

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

IsDataType¶

bool IsDataType(const void *) const

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

See also

OEBase.IsDataType method in the OEChem TK manual

IsInter¶

bool IsInter() const

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

IsIntra¶

bool IsIntra() const

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

IsValid¶

bool IsValid() const

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

SetDetails¶

void SetDetails(const std::string& details)

Sets string data associated with the OEInteractionHint object.

SetWeight¶

void SetWeight(double)

Sets the ‘weight’ associated with the OEInteractionHint object.

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