OEInteractionHintFragment¶

class OEInteractionHintFragment : public OESystem::OEBase

The OEInteractionHintFragment class is a container that holds atom pointers of a molecule of a OEInteractionHintContainer object.

Schematic representation of interaction hint container¶

See also

OEInteractionHintContainer class
OEInteractionHint class

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¶

OEInteractionHintFragment(const OEInteractionHintContainerImpl *container,
                          const OEChem::OEMolBase *parent)

Creates an OEInteractionHintFragment object that belongs to the given container and stores the atoms of the given molecule.

OEInteractionHintFragment(const OEInteractionHintFragment &rhs)

Copy constructor.

operator=¶

OEInteractionHintFragment &operator=(const OEInteractionHintFragment &rhs)

Assignment operator.

AddAtom¶

bool AddAtom(const OEChem::OEAtomBase *)

Adds an atom to the OEInteractionHintFragment object. Returns true if the atom was successfully added to the OEInteractionHintFragment object.

CreateCopy¶

OESystem::OEBase *CreateCopy() const

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

GetAtom¶

const OEChem::OEAtomBase* GetAtom(const OESystem::OEUnaryPredicate<OEChem::OEAtomBase>&) const

Retrieves the first atom of a fragment that matches the specified atom predicate (OEUnaryPredicate). If the fragment does not contain an atom that matches, a null pointer is returned.

GetAtoms¶

OESystem::OEIterBase<const OEChem::OEAtomBase> *GetAtoms() const

Returns an iterator over all the atoms of the fragment.

OESystem::OEIterBase<const OEChem::OEAtomBase> *
  GetAtoms(const OESystem::OEUnaryPredicate<OEChem::OEAtomBase> &) const

Returns an iterator over all of the atoms of the fragment that match the specified atom predicate (OEUnaryPredicate).

GetComponentType¶

const OEInteractionHintComponentTypeBase &GetComponentType() const

Returns the type of the fragment i.e. the type of the molecule the fragment belongs to.

See also

The following built-in component types are available:

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

HasAtom¶

bool HasAtom(const OEChem::OEAtomBase *) const

Returns whether the given atom is already stored in the OEInteractionHintFragment object.

IsDataType¶

bool IsDataType(const void *) const

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

See also

OEBase.IsDataType method in the OEChem TK manual

NumAtoms¶

unsigned int NumAtoms() const

Returns the number of atoms of the fragment.