drugforge.alchemy.predict.create_absolute_report

drugforge.alchemy.predict.create_absolute_report(dataframe: DataFrame) → Column

Create a cinnabar style interactive report for the dataframe of absolute free energy predictions, this dataframe should include experimental data already.

Args:

dataframe: The dataframe of absolute predictions to construct the report for.

Returns:

A panel column containing an interactive plot and table of the free energy predictions.

Notes:

Only plots molecules with experimental values, if no molecules have exp values only the table is created.