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Paper detail

pyscreener: A Python Wrapper for Computational Docking Software

pyscreener is a Python library that seeks to alleviate the challenges of large-scale structure-based 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.

preprint2021arXivOpen access
David E. GraffConnor W. Coley
Quantitative Methods
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David E. GraffConnor W. Coley

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