ProLIF

ProLIF is a Python library tailored for generating interaction fingerprints, a method that effectively summarizes the three-dimensional interactions within molecular complexes, such as those between proteins and ligands. This tool has broad applications in drug discovery, aiding in structure-based virtual screening and enhancing machine learning approaches by providing detailed interaction profiles.

It is unique in its capacity to process complexes formed by various molecules—including ligands, proteins, DNA, and RNA—ProLIF offers versatility in the analysis of molecular dynamics trajectories, experimental structures, and docking simulations. It features the capability for full reparameterization or extension of interaction types, accommodating custom requirements and broadening its utility.