OELigandInteractionHintComponent

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

Constructors

OELigandInteractionHintComponent()

Default constructor.

OELigandInteractionHintComponent(const OELigandInteractionHintComponent &rhs)

Copy constructor.

operator=

OELigandInteractionHintComponent &
  operator=(const OELigandInteractionHintComponent &rhs)

Assignment operator.

CreateCopy

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.

GetMaxHeavyAtom

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.

IsValid

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].

SetMaxHeavyAtom

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.