process_BindingDB processes BindingDB dataset.

dataset.process_BindingDB(path = None, df = None, y = 'Kd', binary = False, convert_to_log = True, threshold = 30)
  • path (str, a directory) - the path that save BindingDB dataset file. Example: “./data/BindingDB_All.tsv”.
  • df (pandas.DataFrame) - Dataframe that contains input data, if first parameter “path” is None, use the “df”.
  • y (str; can be “Kd”, “Ki”, “IC50” or “EC50”) - specify the binding score.
  • binary (bool) - If binary is True, formulate prediction task as a binary classification task. Otherwise, formulate the prediction task as a regression task.
  • convert_to_log (bool) - If True, convert the target score to logspace for easier regression’
  • threshold (float) - The threshold that select target score ??