drugforge.data.util.utils.cdd_to_schema_v2

drugforge.data.util.utils.cdd_to_schema_v2(cdd_csv, target_prop, time_column=None, out_json=None, out_csv=None)[source]

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 * <target property>

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 list of ExperimentalCompoundData objects.

Return type:

list[ExperimentalCompoundData]