Commit de0ef765 authored by mapleaf's avatar mapleaf
Browse files

modify function description

parent ac94dca7
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+26 −13
Original line number Diff line number Diff line
@@ -147,19 +147,32 @@ def load_pdbbind(reload=True,
                 split_seed=None,
                 save_dir=None,
                 save_timestamp=False):
  """Load and featurize raw PDBBind dataset.
    """Load raw PDBBind dataset by featurization and split.

    Parameters
    ----------
  data_dir: String, optional
    Specifies the data directory to store the featurized dataset.
  split: Str
    Either "random" or "index"
  feat: Str
    Either "grid" or "atomic" for grid and atomic featurizations.
    reload: Bool, optional
        Reload saved featurized and splitted dataset or not.
    data_dir: Str, optional
        Specifies the directory storing the raw dataset.
    load_binding_pocket: Bool, optional
        Load binding pocket or full protein.
    subset: Str
    Only "core" or "refined" for now.
        Specifies which subset of PDBBind, only "core" or "refined" for now.
    featurizer: Str
        Either "grid" or "atomic" for grid and atomic featurizations.
    split: Str
        Either "random" or "index".
    split_seed: Int, optional
        Specifies the random seed for splitter.
    save_dir: Str, optional
        Specifies the directory to store the featurized and splitted dataset when
        reload is False. If reload is True, it will load saved dataset inside save_dir. 
    save_timestamp: Bool, optional
        Save featurized and splitted dataset with timestamp or not. Set it as True
        when running similar or same jobs simultaneously on multiple compute nodes.
    """

  pdbbind_tasks = ["-logKd/Ki"]

    deepchem_dir = deepchem.utils.get_data_dir()