/tools/dockstring
dockstring
dockstring/dockstring
177 stars32 forksPythonAdded February 8, 2026
summary
Dockstring is a Python package designed for easy molecular docking, allowing users to dock molecules from SMILES strings. It includes a highly-curated dataset and realistic benchmark tasks to aid in drug discovery efforts.
description
A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.
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