The package was written in Python and utilizes several well-known packages for data science such as pandas, NumPy, scikit-learn and SciPy. The MDTraj Python library (for the analysis of MD simulations) was used to provide some additional functionality where necessary. The general workflow for using this package is depicted in Figure , and can be described as follows: (1) Run MD simulations (or any other conformational sampling approach) on your system(s) of interest. (2) Post-process the resulting trajectories with PyContact 1 (which is MD simulation engine agnostic). Whilst processing the trajectories with PyContact, 1 one can optionally identify a target variable to label each simulation frame for the available supervised methods. Among others, example target variables could be a reacting atom distance for an enzyme or a set of RMSD cut-offs to define a protein's conformational state.