/tools/DockStream

DockStream

MolecularAI/DockStream

GitHub
generationcheminformaticstoolsmall-moleculedocking
129 stars35 forksPythonAdded February 4, 2026
summary

DockStream is a docking wrapper that automates docking execution and post hoc analysis, providing access to various ligand embedders and docking backends. It is integrated with the REINVENT platform, allowing for the incorporation of docking into the molecular design process.

description

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

topics

reinforcement-learningjupyter-notebookchemoinformaticsmolecular-dockingdenovo-designastrazeneca

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