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
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