ecdf_plot_all_DDGs

cinnabar.plotting.ecdf_plot_all_DDGs(femap: FEMap, sources: list[str] | None = None, labels: list[str] | None = None, title: str | None = 'ECDF of Pairwise (all-to-all) Absolute Errors', filename: str | None = None, observable_type: Literal['ddg', 'dpic50']='ddg', temperature: Quantity = <Quantity(298.15, 'kelvin')>, **kwargs) → Figure

Plot ECDF of absolute errors for all-to-all relative free energies calculated from absolute free energies in a graph.

Parameters:

• femap (FEMap) – A single FEMap containing one or more computational absolute sources together with experimental absolute measurements.

• sources (list[str] | None, default None) – Computational source names to include. If None, all computational sources in the absolute dataframe are used.

• labels (list[str] | None, default None) – Display labels for the legend. Defaults to the source names.

• title (str | None, default “ECDF of Pairwise (all-to-all) Absolute Errors”) – Title for the plot.

• filename (str | None, default None) – If provided, the plot will be saved to this filename.

• observable_type ({“ddg”, “dpic50”}, default “ddg”) – The observable type to plot values in. Defaults to ddg (kcal/mol). Use dpic50 to report DpIC50 values.

• temperature (Quantity, default 298.15 * unit.kelvin) – Temperature used for the unit conversion, only used if observable_type is "dpic50".

• **kwargs – Additional keyword arguments to pass to ecdf_plot.

Returns:

The matplotlib Figure object containing the ECDF plot which can be edited further.

Return type:

plt.Figure

Raises:

ValueError – If the FEMap contains no computed absolute values, if a requested source cannot be found, or if sources and labels differ in length.

Notes

Ligands without experimental absolute values are excluded before computing pairwise combinations. Only unique (unordered) pairs are included, so N ligands contribute N*(N-1)/2 data points.