Interaction Based

Analysis

Interaction Based analysis calculates the most possible intermolecular Hydrogen, Electrostatic and Hydrophobic bonds. Interaction Based analysis is run by run_inter_based function, which creates InteractionBased class. run_inter_based creates int_based_table.csv which includes bond type, residues, and atoms that contributed to that bond, for each frame.

DynaBench.dynabench.run_inter_based(get_all_hph=False)

• get_all_hph: boolean, If True, calculates all the possible hydrophobic bonds. The default is False

Visualization

The visualization of Interaction Based analysis is based on the int_based_table.csv file.

DynaBench.Plotter.plot_pairwise_freq(path=None)

• path: string, Path of the input file that includes interaction type and pairwise data. If None, the function will search the ibt_based_table.csv file in the job_name/tables folder. The default is None.