class OELigandInteractionHintComponent : public OEInteractionHintComponentTypeBase
Built-in component type that classifies molecules as being ‘ligand’ when stored in a OEInteractionHintContainer object.
The following methods are publicly inherited from OEInteractionHintComponentTypeBase:
| operator= | operator== | GetName |
| operator!= | CreateCopy | IsValid |
OELigandInteractionHintComponent()
Default constructor.
OELigandInteractionHintComponent(const OELigandInteractionHintComponent &rhs)
Copy constructor.
OELigandInteractionHintComponent &
operator=(const OELigandInteractionHintComponent &rhs)
Assignment operator.
OEInteractionHintComponentTypeBase *CreateCopy() const
Deep copy constructor that returns a copy of the object. The memory for the returned OELigandInteractionHintComponent object is dynamically allocated and owned by the caller.
unsigned int GetMaxHeavyAtom() const
Returns the maximum number of heavy atoms that a molecule allowed to have in order to be able to be considered as a ‘ligand’ in a OEInteractionHintContainer object.
bool IsValid(const OEChem::OEMolBase &) const
Returns whether a molecule can be inserted to a OEInteractionHintContainer object with a OELigandInteractionHintComponent type i.e. it returns true if the molecule has 3D coordinates and its number of heavy atoms in the range of [1, 200].
See also
void SetMaxHeavyAtom(unsigned int maxhvy)
Sets the maximum number of heavy atoms that a molecule allowed to have in order to be able to be considered as a ‘ligand’ in a OEInteractionHintContainer object.