plotting#

Functions

ecdf_plot

Plot ECDFs for one or more datasets.

ecdf_plot_DDGs

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

ecdf_plot_DGs

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

ecdf_plot_all_DDGs

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

pair_plot

Handles the aesthetics of the pair plots in one place.

plot_DDGs

Function to plot relative free energies

plot_DGs

Function to plot absolute free energies.

plot_all_DDGs

Plots relative free energies between all ligands, which is calculated from the differences between all the absolute free energies.

plot_cycle_closure

Plot a histogram of cycle closure errors, taking the cc_per_edge (kcal/mol) which is the cycle closure divided by the square root of the cycle length.