OEConstructInteractionHintContainer

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

OEConstructInteractionHintContainer(asite: OEInteractionHintContainer,
                                    protein: Union[OEGraphMol,OEMol,OEQMol],
                                    ligand: Union[OEGraphMol,OEMol,OEQMol]) -> bool

Constructs an OEInteractionHintContainer object that contains the interaction hints between a protein and a ligand from the serialized interaction present in the molecules. The function will return true if the interaction hints can be constructed successfully, otherwise the function will return false and a given container will be cleared.

OEConstructInteractionHintContainer(asite: OEInteractionHintContainer,
                                    du: OEDesignUnit) -> bool

Constructs an OEInteractionHintContainer from the serialized interaction hints stored in an OEDesignUnit. The function will return true if the interaction hints can be constructed successfully, otherwise the function will return false and the container will be cleared.