plot_DGs

cinnabar.plotting.plot_DGs(femap: FEMap, source: str, method_name: str = '', target_name: str = '', title: str = '', filename: str | None = None, plotly: bool = False, centralizing: bool = True, shift: float = 0.0, bootstrap_x_uncertainty: bool = False, bootstrap_y_uncertainty: bool = False, statistic_type: Literal['mle', 'mean']='mle', observable_type: Literal['dg', 'pic50']='dg', temperature: Quantity = <Quantity(298.15, 'kelvin')>, **kwargs)

Function to plot absolute free energies.

Parameters:

• femap (FEMap) – FEMap object with absolute free energies to plot.

• source (str) – The name of the source label of the computational absolute values, if absolute values are generated with the MLE estimator this should be “MLE”.

• method_name (string, default “”) – Name of method associated with results, e.g. “openfe” by default an empty string.

• target_name (string, default “”) – Name of system for results, e.g. “Thrombin” by default an empty string.

• title (string, default “”) – Title for the plot.

• filename (str | None, default None) – Filename for plot if None the plot will be displayed.

• bootstrap_x_uncertainty (bool, default False) – Whether to account for uncertainty in x when bootstrapping.

• bootstrap_y_uncertainty (bool, default False) – Whether to account for uncertainty in y when bootstrapping.

• statistic_type ({“mle”, “mean”}, default “mle”) – The type of statistic to use, either “mle” (i.e. sample statistic) or “mean” (i.e. bootstrapped mean statistic).

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

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