About Rdkit MCP Server
Rdkit MCP Server is an MCP server published by tandemai-inc in the AI category: mCP server that enables language models to interact with RDKit through natural language.
The repository has 42 stars and 7 forks, with the last commit 5 months ago. Recent commit activity is the strongest signal that reported issues will get attention.
Install
git clone https://github.com/tandemai-inc/rdkit-mcp-serverThis server has no ConduID identity, so agent calls to it are not receipted. Pin the version you install and review the source before granting it credentials.
Ask AI
Ask AI about Rdkit MCP Server
Powered by Claude · Grounded in docs
Security checks
Static checks derived from the repository 4 hours ago. Heuristics on the source, not an audit.
- ✓README presentThe repository ships documentation.
- ✓License declaredUsable under a stated license.
- ✓Tests presentA test suite exists in the repository.
- !Dependencies pinnedNo lockfile. Installs can pull different code over time.
- ✓No dynamic code executionSource scan found no eval, dynamic Function, or shell execution.
- !Scoped permissionsDoesn't declare a permission scope. Assume it can do anything its process can.
Releases
README
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
Install the package:
pip install .
Usage
Start the Server
python run_server.py [--settings settings.yaml]
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:
export OPENAI_API_KEY="sk-proj-xxx"
python run_client.py
Available Tools
List all available RDKit tools exposed by the server:
python list_tools.py [--settings settings.yaml]
Evaluations
The evals directory contains a test suite for evaluating RDKit MCP tool outputs and agent responses using pydantic-evals.
Install Dependencies
pip install ".[evals]"
Start the MCP Server
In one terminal, start the server:
python run_server.py
Run Evaluations
In another terminal, run the evaluation suite:
python evals/run_evals.py
Options:
--verbose- Show detailed output including inputs and outputs--filter <name>- Run only cases matching the name--output-json results.json- Export results to JSON
Each test uses LLM-based evaluation (LLMJudge) to assess whether the agent correctly used the RDKit tools and produced accurate results.
Contributing
We welcome contributions, feature requests, and bug reports:
See CONTRIB.md for guidelines on how to get started.
Together, we can make RDKit accessible to a wider range of applications through natural language interfaces.
README fetched from the repository 4 hours ago. The original is authoritative.