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:
OELigandInteractionHintComponent(const OELigandInteractionHintComponent &rhs)
OELigandInteractionHintComponent & operator=(const OELigandInteractionHintComponent &rhs)
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.
The returned copy should be deallocated using C++ delete operator in order to prevent a memory leak.
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].
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.