drugforge.modeling.modeling.make_design_unit

drugforge.modeling.modeling.make_design_unit(initial_prot: openeye.oechem.OEGraphMol, site_residue: str = None, protein_sequence: str = None)[source]

Parameters:

initial_prot (oechem.OEGraphMol)
site_residue (str, optional) – The site residue used to define the binding site of the protein. i.e. “HIS:41: :A”. This is necessary when there is no ligand in the input structure, otherwise OpenEye will not know where to put the binding site.
protein_sequence (str, optional)