drugforge.data.util.utils.cdd_to_schema

drugforge.data.util.utils.cdd_to_schema(cdd_csv, out_json=None, out_csv=None)

Convert a CDD-downloaded and filtered CSV file into a JSON file containing a list[ExperimentalCompoundData]. CSV file should be the result of the filter_molecules_dataframe function and must contain the following headers: * name * smiles * achiral * racemic * pIC50 * pIC50_stderr * pIC50_95ci_lower * pIC50_95ci_upper * pIC50_range

cdd_csvstr

CSV file downloaded from CDD.

out_jsonstr, optional

JSON file to save to.

out_csvstr, optional

CSV file to save to.

s

list[ExperimentalCompoundData]

The parsed list of ExperimentalCompoundData objects.