drugforge.alchemy.predict.add_identifiers_to_df

drugforge.alchemy.predict.add_identifiers_to_df(dataframe: DataFrame, ligands: list) → DataFrame

Given a wrangled DF containing either label (absolute) or labelA and labelB (relative), add molecule identifiers for each row.

Args:

dataframe: The pandas dataframe we should add the smiles to. ligands: The list of ligands from which we should extract the identifiers based on matching by name.

Returns:

The dataframe with added column(s) with molecule identifiers

Notes:

Currently adds the smiles and inchi key