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MDEntropy is a Python package for information-theoretic (IT) analysis of data generated from molecular dynamics simulations. While correlation studies have long been of interest to the molecular dynamics (MD) community, IT tools to analyze MD trajectories have been much less developed. MDEntropy seeks to fill this niche by providing an easy-to-use Python API that works seamlessly with other Python packages, such as mdtraj, msmbuilder, and numpy.

Archive DOI: pending