schrodinger.application.livedesign.ld_ligand_strain_utils module

schrodinger.application.livedesign.ld_ligand_strain_utils.parse_ligand_strain_results(ligand_strain_outfile: str, lig_prot_dict: dict, corpid_dict: dict[str, str], grid_file: str, backend: schrodinger.job.jobcontrol._Backend) → list[dict]

Parse the results from the Ligand Strain calculation.

Parameters

• ligand_strain_outfile – The output file from the Ligand Strain calculation

• lig_prot_dict – A dictionary of ligand-protein complexes

• corpid_dict – dict of structure titles to corp_id

• grid_file – The grid file used for the best Glide docking

• backend – the _Backend object of Jobcontrol

Returns

A list of result dictionaries