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ProLIF: a library to encode molecular interactions as fingerprints
Journal of Cheminformatics
AbstractInteraction fingerprints are vector representations that summarize the three-dimensional nature of interactions in molecular complexes, typically formed between a protein and a ligand. This kind of encoding has found many applications in drug-discovery projects, from structure-based virtual-screening to machine-learning. Here, we present ProLIF, a Python library designed to generate interaction fingerprints for molecular complexes extracted from molecular dynamics trajectories,doi:10.1186/s13321-021-00548-6 pmid:34563256 fatcat:dp3oi2abvrdhfj6ea5b4pv2u2u