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pregHosh/Solitarius-mcp

MCP server exposing REINVENT4 generative molecule design as LLM-callable tools sampling, transfer learning, staged RL with interactive scoring-function design, custom scoring plugins, and generated-molecule analysis. Runs in Docker with GPU

Open on GitHub chemrxiv.org
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solitarius-mcp

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pregHosh/Solitarius-mcp

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Bundles 7 skills, 1 MCP server · 269 tokens together

REINVENT4 de novo molecular design as MCP tools — sampling, transfer learning, staged RL with interactive scoring-function design, custom scoring components, and generated-molecule analysis. PREREQUISITE: build and start the GPU Docker container first (see README) — without it the tools load but every call fails.

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