drugforge.docking.analysis.DockingDataset

class drugforge.docking.analysis.DockingDataset(pkl_fn, dir_path)[source]

Bases: object

__init__(pkl_fn, dir_path)[source]

Methods

__init__(pkl_fn, dir_path)

analyze_docking_results(fragalysis_dir, ...)

get_cmpd_dir_path(cmpd_id)

organize_docking_results()

read_pkl()

write_csv(output_csv_fn)