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 Example
- 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 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