pyscreener: A Python Wrapper for Computational Docking Software

David E. Graff, Connor W. Coley
2022 Journal of Open Source Software  
pyscreener is a Python library that seeks to alleviate the challenges of large-scale structurebased design using computational docking. It provides a simple and uniform interface that is agnostic to the backend docking engine with which to calculate the docking score of a given molecule in a specified active site. Additionally, pyscreener features first-class support for task distribution, allowing users to seamlessly scale their code from a local, multi-core setup to a large, heterogeneous resource allocation.
doi:10.21105/joss.03950 fatcat:3tjnddaklbbu7iucaa4635wb4u