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() -> OELigandInteractionHintComponent

Default constructor.

OELigandInteractionHintComponent(arg2: OELigandInteractionHintComponent) -> OELigandInteractionHintComponent

Copy constructor.

CreateCopy

CreateCopy() -> OEInteractionHintComponentTypeBase

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

GetMaxHeavyAtom() -> int

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

IsValid(arg2: Union[OEGraphMol,OEMol,OEQMol]) -> bool

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

• OELigandInteractionHintComponent.SetMaxHeavyAtom method

• OELigandInteractionHintComponent.GetMaxHeavyAtom method

SetMaxHeavyAtom

SetMaxHeavyAtom(maxhvy: int) -> None

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.