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.

The returned copy should be deallocated using C++ delete operator in order to prevent a memory leak.

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.