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ChemMCP
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<p class="text-2xl font-medium mt-2 mb-20 text-neutral-700 dark:text-neutral-200 max-w-3xl mx-auto" style="letter-spacing: 0.1em; padding: 0 20px; padding-top: 8px; padding-bottom: 8px; font-family: 'Arial', sans-serif; transform: scale(1, 1.03);">Build Your Chemistry Co-Scientist</p>
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Quick Start
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<!-- What is ChemMCP? Section -->
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<h2 class="text-3xl font-bold mb-6 text-neutral-900 dark:text-neutral-100">What is ChemMCP?</h2>
<p class="text-lg text-neutral-700 dark:text-neutral-300 mb-6">ChemMCP is an easy-to-use and extensible
chemistry toolkit for LLMs and AI assistants, compatible with the <a href="https://modelcontextprotocol.org/"
target="_blank"
class="text-primary-600 dark:text-primary-400 hover:text-primary-700 dark:hover:text-primary-500">Model Context
Protocol (MCP)</a>. By integrating powerful chemistry tools, ChemMCP can make general AI models capable of chemistry capabilities, performing molecular analysis, property prediction, and reaction synthesis tasks, without requiring domain-specific training. ChemMCP can also be easily integrated in your research for data processing, agentic applications, and more. The ChemMCP toolset is largely extended and updated from our prior paper <a href="https://osu-nlp-group.github.io/ChemToolAgent/" target="_blank" class="text-primary-600 dark:text-primary-400 hover:text-primary-700 dark:hover:text-primary-500">ChemToolAgent</a>, and will be continuously updated and expanded in the future.</p>
<p class="text-lg text-neutral-700 dark:text-neutral-300 mb-6">Join our <a href="https://discord.gg/sfZ26Qt3" target="_blank" class="text-primary-600 dark:text-primary-400 hover:text-primary-700 dark:hover:text-primary-500">Discord community</a> to discuss ChemMCP, get help, and build together!</p>
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<h3 class="text-xl font-bold mb-4 text-neutral-900 dark:text-neutral-100">Key features</h3>
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<p class="text-md font-medium text-neutral-800 dark:text-neutral-200"><strong>🔌 Plug-and-Play Chemistry Tools for AI Assistants</strong>: ChemMCP tools can be integrated into any <a href="https://github.com/punkpeye/awesome-mcp-clients" target="_blank" class="text-primary-600 dark:text-primary-400 hover:text-primary-700 dark:hover:text-primary-500">MCP-enabled LLM clients</a> in just minutes, allowing researchers to augment LLMs with chemistry capabilities without additional training.</p>
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<p class="text-md font-medium text-neutral-800 dark:text-neutral-200"><strong>🛠️ Standalone Toolkit for Custom Workflows</strong>: With its decoupled design and unified interfaces, ChemMCP tools can be easily imported into your workflow, to process data, assemble pipeline steps, or build bespoke agentic applications — via MCP or Python, whichever you prefer.</p>
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<p class="text-md font-medium text-neutral-800 dark:text-neutral-200"><strong>🤖 Native RL Agent Framework</strong>: ChemMCP natively supports multi-turn interactive loops between agents and tool, providing an ideal infrastructure and testbed for scientific tool-using agents.</p>
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<p class="text-md font-medium text-neutral-800 dark:text-neutral-200"><strong>📦 Modular and Extensible Design</strong>: Adding a new tool is as simple as writing a Python file (see <a href="https://osu-nlp-group.github.io/ChemMCP/dev-guide/" target="_blank" class="text-primary-600 dark:text-primary-400 hover:text-primary-700 dark:hover:text-primary-500">here</a>). All tools follow a consistent schema, ensuring clear interfaces, easy maintenance, and automatic documentation.</p>
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<h2 class="text-3xl font-bold mb-6 text-neutral-900 dark:text-neutral-100">Where to Start?</h2>
<p class="text-lg text-neutral-700 dark:text-neutral-300 mb-2">Follow the steps below to embrace ChemMCP:</p>
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<span class="font-bold">1. Read </span>
<a href="/get-started" class="text-primary-600 dark:text-primary-400 hover:text-primary-700 dark:hover:text-primary-500 font-bold">Get Started</a>
<span>: Learn the fundamentals of using ChemMCP through our comprehensive guide.</span>
</div>
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<span class="font-bold">2. Explore </span>
<a href="/tools" class="text-primary-600 dark:text-primary-400 hover:text-primary-700 dark:hover:text-primary-500 font-bold">Tools</a>
<span>: Browse our extensive collection of chemistry tools and their detailed documentation.</span>
</div>
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<span class="font-bold">3. Configure with <a href="/quick-config" class="text-primary-600 dark:text-primary-400 hover:text-primary-700 dark:hover:text-primary-500 font-bold">QuickConfig</a> </span>
<span>: Easily customize your tool selection and configuration with our easy-to-use utility.</span>
</div>
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<span class="font-bold">4. Contribute to ChemMCP</span>
<span>: Join our community by implementing new tools following our <a href="/dev-guide" class="text-primary-600 dark:text-primary-400 hover:text-primary-700 dark:hover:text-primary-500">development guide</a>, or help improve ChemMCP by reporting issues and suggesting features on </span>
<a href="https://github.com/OSU-NLP-Group/ChemMCP" class="text-primary-600 dark:text-primary-400 hover:text-primary-700 dark:hover:text-primary-500">GitHub</a>
<span>.</span>
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<h2 class="text-3xl font-bold mb-6 text-neutral-900 dark:text-neutral-100">About Us</h2>
<p class="text-lg text-neutral-700 dark:text-neutral-300 mb-6">
ChemMCP is an open-source project developed by <a href="https://x.com/osunlp" target="_blank" class="text-primary-600 dark:text-primary-400 hover:text-primary-700 dark:hover:text-primary-500">the OSU NLP Group</a> and led by <a href="https://btyu.github.io/" target="_blank" class="text-primary-600 dark:text-primary-400 hover:text-primary-700 dark:hover:text-primary-500">Botao Yu</a>. We're pioneering the integration of advanced chemistry tools with large language models, bridging the gap between computational chemistry and AI. Our vision is to democratize access to sophisticated chemistry tools, empowering researchers and practitioners to tackle complex scientific challenges with the assistance of AI technology.
</p>
<h3 class="text-xl font-bold mb-3 text-neutral-900 dark:text-neutral-100">Citations</h3>
<p class="text-md text-neutral-700 dark:text-neutral-300 mb-4">
If ChemMCP is valuable to your research or development, please kindly cite our works:
</p>
<div class="highlight-wrapper">
<div class="highlight bg-neutral-100 dark:bg-neutral-800 rounded-md shadow-sm">
<pre tabindex="0" class="chroma language-bibtex bg-transparent dark:bg-transparent px-6 py-4 text-sm text-neutral-800 dark:text-neutral-200 overflow-auto"><code>@misc{yu2025chemmcp,
author = {Botao Yu and Huan Sun},
title = {ChemMCP: An Easy-to-Use and Extensible Toolkit for Chemistry Agents},
year = {2025},
url = {https://osu-nlp-group.github.io/ChemMCP/},
note = {2025-06-05-01}
}
@article{yu2024chemtoolagent,
title={ChemToolAgent: The Impact of Tools on Language Agents for Chemistry Problem Solving},
author={Botao Yu and Frazier N. Baker and Ziru Chen and Garrett Herb and Boyu Gou and Daniel Adu-Ampratwum and Xia Ning and Huan Sun},
journal={arXiv preprint arXiv:2411.07228},
year={2024}
}</code></pre>
</div>
</div>
<h3 class="text-xl font-bold mb-3 mt-6 text-neutral-900 dark:text-neutral-100">Contact</h3>
<p class="text-md text-neutral-700 dark:text-neutral-300 mb-4">
Have questions or feedback?
</p>
<div class="text-md text-neutral-700 dark:text-neutral-300 mb-3 ml-4">
<div class="flex items-start mb-2">
<span class="mr-2">•</span>
<div>Join our <a href="https://discord.gg/sfZ26Qt3" class="text-primary-600 dark:text-primary-400 hover:text-primary-700 dark:hover:text-primary-500">Discord community</a> to discuss ChemMCP, get help, and connect with other users!</div>
</div>
<div class="flex items-start mb-2">
<span class="mr-2">•</span>
<div>Open an issue for bug reports or feature requests on our <a href="https://github.com/OSU-NLP-Group/ChemMCP" class="text-primary-600 dark:text-primary-400 hover:text-primary-700 dark:hover:text-primary-500">GitHub repository</a>.</div>
</div>
<div class="flex items-start mb-2">
<span class="mr-2">•</span>
<div>Email us at <a href="mailto:yu.3737@osu.edu" class="text-primary-600 dark:text-primary-400 hover:text-primary-700 dark:hover:text-primary-500">yu.3737@osu.edu</a> – we are eager to know your ideas and suggestions!</div>
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