schrodinger.application.livedesign.ld_mmgbsa_utils module

schrodinger.application.livedesign.ld_mmgbsa_utils.mmgbsa_blocksort(result_files: list[str], ntop_poses: int, corpid_dict: dict[str, str]) → str

Sort the MMGBSA results by dG bind and keep the top ntop_poses poses.

Parameters

• result_files – A list of result files to parse

• ntop_poses – number of top poses to keep

• corpid_dict – dict of structure titles to corp_id

Returns

A single results file containing the top ntop_poses poses

schrodinger.application.livedesign.ld_mmgbsa_utils.parse_mmgbsa_results(result_files: list[str], corpid_dict: dict[str, str], grid_file: str, ntop_poses: int, backend: schrodinger.job.jobcontrol._Backend) → tuple[list[dict], str, dict]

Parse the results from the Prime MMGBSA calculation.

Parameters

• result_files – A list of result files to parse

• corpid_dict – dict of structure titles to corp_id

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

• ntop_poses – number of top poses to keep

• backend – the _Backend object of Jobcontrol

Returns

A list of dictionaries containing the results, a file containing all ligands, and a dictionary of ligand-protein complexes