ecdf_plot_DGs#

cinnabar.plotting.ecdf_plot_DGs(femap: FEMap, sources: list[str] | None = None, labels: list[str] | None = None, title: str | None = 'ECDF of Nodewise Absolute Errors', filename: str | None = None, centralizing: bool = True, observable_type: Literal['dg', 'pic50']='dg', temperature: Quantity = <Quantity(298.15, 'kelvin')>, **kwargs) → Figure[source]#

Plot ECDF of absolute errors for nodewise absolute free energies from multiple sources within a single FEMap.

Each computational source in the FEMap is plotted as a separate ECDF curve.

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 in the plot. If None, all computational sources are used.

  • labels (list[str] | None, default None) – Display labels for the legend, one per source. If None, the source names are used directly, this should be used with sources to ensure the correct label is applied to the corresponding source.

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

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

  • centralizing (bool, default True) – whether to center both calculated and experimental values around zero before calculating absolute errors.

  • observable_type ({“dg”, “pic50”}, default “dg”) – The observable type to plot values in. Defaults to dg (kcal/mol). Use pic50 to report pIC50 values.

  • temperature (Quantity, default 298.15 * unit.kelvin) – Temperature used for the unit conversion, only used if observable_type is "pic50".

  • **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 any ligands are missing a calculated DG value, if the number of sources and labels do not match or if no computational results are in the graph.

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