drugforge.data.util.utils.cdd_to_schema_pair
- drugforge.data.util.utils.cdd_to_schema_pair(cdd_csv, out_json=None, out_csv=None)[source]
Convert a CDD-downloaded and filtered CSV file into a JSON file containing an EnantiomerPairList. 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
- Parameters:
cdd_csv (str) – CSV file downloaded from CDD.
out_json (str, optional) – JSON file to save to.
out_csv (str, optional) – CSV file to save to.
- Returns:
The parsed EnantiomerPairList.
- Return type: