OEReceptorProteinConstraint

class OEReceptorProteinConstraint

This class holds information about a single receptor protein constraint.

GetAtom

GetAtom(mol: Union[OEGraphMol,OEMol,OEQMol]) -> OEAtomBase

Return the protein atom of the receptor the constraint is associated with. The input molecule refers to the corresponding target protein.

GetType

GetType() -> int

Type for the constraint (see OEProteinConstraintType).

GetEnabled

GetEnabled() -> bool

Returns true if the constraint is enabled and false otherwise.

GetName

GetName() -> str

Returns the name of the constraint.

SetAtom

SetAtom(atom: OEAtomBase) -> None

Sets the atom of the receptor the constraint will be associated with.

SetType

SetType(type: int) -> bool

Sets the constraint type (see OEProteinConstraintType).

SetName

SetName(name: str) -> bool

Sets the name of the constraint.

SetEnabled

SetEnabled(enabled: bool) -> bool

Sets the enabled flag of the constraint.