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.

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.