drugforge.alchemy.predict.dg_to_postera_dataframe

drugforge.alchemy.predict.dg_to_postera_dataframe(absolute_predictions: DataFrame) → DataFrame

Given a wrangled FEMap dataframe of absolute predicted DG values (kcal/mol), replace ‘kcal/mol’ columns with pIC50 values and rename the columns to match what’s expected by manifold. These names are defined in data.services.postera.manifold_data_tags.yaml

Args:

absolute_predictions: The dataframe of absolute DG predictions from asap-alchemy

Returns:

A copy of the dataframe with calculated pIC50 values rather than DGs ready for upload to postera.