# Import MM molecule data model
from mmelemental.models.molecule import Molecule

# Construct MM molecules
receptor_data   = Molecule.from_file(pdb_file)
ligand_data     = Molecule.from_data(smiles_code)

# Import docking data model compliant with MMSchema
from mmelemental.models.app.docking import DockInput

# Construct docking input data from MMSchema molecules
dock_input = DockInput(
    ligand=ligand_data,
    receptor=receptor_data,
    searchSpace=(xmin, xmax, ymin, ymax, zmin, zmax),
)

# Import docking simulation component for autodock vina
from mmic_autodock.components.autodock_component import AutoDockComponent

# Run autodock vina
dock_output = AutoDockComponent.compute(dock_input)

# Extract output
affinity, ligands = dock_output.scores, dock_output.ligands