Using DockStream, a single input JSON file defines all parameters required for a molecular docking experiment. Modifying parameters in the JSON defines a new docking configuration and offers complete flexibility in executing all supported backends. The benchmarking script in turn takes as input an arbitrary number of configuration JSONs, and executes all defined docking experiments sequentially, returning the docked poses and scores (Fig. ). Analysis of resulting docking scores can be automated by the analysis script which supports three modes (see Supporting Information for details regarding each mode):