drugforge.data.services.cdd.cdd_download.download_molecules

drugforge.data.services.cdd.cdd_download.download_molecules(header, vault=None, search='sars_fluorescence_noncovalent_w_dates', fn_out=None, fn_cache=None, **kwargs)[source]

Download all molecules and filter based on args in kwargs. Saves and loads unfiltered CSV file to fn_cache if provided, and saves filtered CSV file to fn_out if provided.

Parameters:

  • header (dict) – Header information passed to GET request. Must contain an entry for ‘X-CDD-token’ that gives the user’s CDD API token

  • vault (str, default=None) – Which CDD vault to search through. By default use the Moonshot vault

  • search (str, default=”sars_fluorescence_noncovalent_w_dates”) – Which entry in MOONSHOT_SEARCH_DICT to use as the search id. If the given value can’t be found, assume it’s the actual search id and try to download

  • fn_out (str, optional) – If specified, filename to write CSV to

  • fn_cache (str, optional) – If specified, file to write unfiltered CSV download to

  • kwargs (dict) – Other arguments passed to filter_molecules_dataframe and parse_fluorescence_data_cdd

Returns:

DataFrame containing compound information for all achiral molecules

Return type:

pandas.DataFrame