pyqmmm.md.gbsa_analyzer

Process and analyze output from AMBER GBSA calculation

Functions

analyze()	Main GBSA analysis wrapper function for a single dataset.
format_plot()	General plotting parameters for the Kulik Lab.
get_gbsa_df(raw, ignore_residues)	Turn the GBSA file into a parsable pd.DataFrame.
get_top_hits_df(df, sub_num, num_hits, ...)	Gets the residues with the greatest energetic contributions.
plot_all_gbsa(df_hits, y_columns, ...)	Plot the GBSA energy scores by type for a single dataframe.
plot_clustered_stacked(df, y_columns, ...)	Plot the GBSA energy by type for a single dataframe.
plot_single_total_gbsa(df, file_name)	Plot the total GBSA energy scores for each residue.
update_res_names(df)	Updates odd residue names to more conventional names.