drugforge.modeling.modeling.make_du_from_new_lig

drugforge.modeling.modeling.make_du_from_new_lig(protein: openeye.oechem.OEGraphMol, lig: openeye.oechem.OEGraphMol, opts: openeye.oespruce.OEMakeDesignUnitOptions = None)

Make a design unit from a protein and ligand. Does not resolve clashes, and should really only be used to guide docking.

Parameters:

• protein (oechem.OEGraphMol) – Protein molecule

• lig (oechem.OEGraphMol) – Ligand molecule

• opts (oechem.OEMakeDesignUnitOptions, optional) – Options for making the design unit, by default the options from get_oe_prep_opts will be used.