pyscreener: A Python Wrapper for Computational Docking Software
David Graff, Connor W. Coley · The Journal of Open Source Software · 2022
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.