{"repo":"tandemai-inc/rdkit-mcp-server","free":true,"listed":false,"github":"https://github.com/tandemai-inc/rdkit-mcp-server","clone":"git clone https://github.com/tandemai-inc/rdkit-mcp-server.git","description":"MCP server that enables language models to interact with RDKit through natural language","language":"Python","stars":42,"topics":["cheminformatics","chemistry","drug-discovery","llm","mcp","mcp-server","rdkit"],"license":"MIT","category":"mcp-servers","readme_excerpt":"RDKit MCP Server: Agentic Access to RDKit for LLMs RDKit MCP Server is an open-source MCP server that enables language models to interact with RDKit through natural language. The goal is to provide agent-level access to every function in RDKit 2025.3.1 without writing any code. Features Seamless Integration : Exposes RDKit functions via the Model Context Protocol (MCP). Language Model Support : Connect any LLM that supports the MCP protocol. CLI Client : Includes a command-line client powered by OpenAI for quick experimentation. Table of Contents Installation Usage Start the Server CLI Client Available Tools Evaluations Contributing Installation Install the package: Usage Start the Server See settings.example.yaml for setting options Once the server is running, any MCP-compliant LLM can connect. For example, see the Claude Desktop quickstart. CLI Client A CLI client is included for rapid prototyping with OpenAI: Available Tools List all available RDKit tools exposed by the server: Evaluations The evals directory contains a test suite for evaluating RDKit MCP tool outputs and agent responses using pydantic-evals. Install Dependencies Start the MCP Server In one terminal, start the server: Run Evaluations In another terminal, run the evaluation suite: Options: - --verbose - Show detailed output including inputs and outputs - --filter - Run only cases matching the name - --output-json results.json - Export results to JSON Each test uses LLM-based evaluation (LLMJudge) to assess ","default_branch":null,"files":null,"tree":[],"storefront":"/r/tandemai-inc","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/tandemai-inc/rdkit-mcp-server/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}