drugforge.alchemy.predict.plotmol_absolute

drugforge.alchemy.predict.plotmol_absolute(calculated: array, experimental: array, smiles: list[str], titles: list[str] | None = None, calculated_uncertainty: array | None = None, experimental_uncertainty: array | None = None) → figure

Create an interactive plot using Plotmol for the absolute predictions of the free energies.

Args:

calculated: An array of calculated predictions. experimental: An array of experimental predictions in order of the calculated values. smiles: A list of smiles strings in order of the calculated values. titles: A list of titles in order of the calculated values. calculated_uncertainty: An optional array of calculated uncertainty values. experimental_uncertainty: An optional array of experimental uncertainty values.

Returns:

The bokeh interactive plot.