Rowan is an MCP server that integrates LLM-based assistants with the Rowan computational chemistry platform. Designed for computational chemists, medicinal researchers, and structural biologists, it enables AI models to run complex molecular modeling tasks directly from conversational interfaces. Users can calculate molecular properties, optimize geometries, run conformational searches, evaluate drug-likeness, and perform docking studies without manually scripting workflows. The server acts as a bridge to Rowan's cloud infrastructure, orchestrating specialized engines such as Psi4, xTB, and Omol25. Through 45 distinct tools, it supports end-to-end chemical exploration, from translating chemical names or CAS numbers into SMILES structures to executing multi-stage geometry optimizations and transition state searches. It also supports biological modeling, allowing researchers to download structures via PDB IDs, sanitize proteins, execute protein-ligand docking across multiple engines, and analyze molecular dynamics trajectories. By offloading resource-intensive quantum chemical and structural predictions to Rowan's API, the server lets researchers automate screening pipelines and retrieve scientific calculations through natural language prompts.
Category: Other & General Purpose
Tags: chemistry, computational-chemistry, research, rowan, science
Follow these steps to set up and run the Rowan MCP server: 1. Obtain an API key from the Rowan platform by creating an account at labs.rowansci.com. 2. Export your API key in your terminal environment: bash export ROWAN_API_KEY="your_api_key_here" 3. Start the server using uvx: bash uvx --from rowan-mcp rowan-mcp Alternatively, install via pip (pip install rowan-mcp) or uv (uv add rowan-mcp) and execute rowan-mcp. 4. Configure your MCP client (such as Claude Desktop) to connect to the local server over HTTP/SSE by adding the following block to your configuration file: json { "mcpServers": { "rowan": { "type": "http", "url": "http://127.0.0.1:6276/sse" } } }
Part of MCP Servers
Rowan is an MCP server designed to connect AI assistants to the Rowan computational chemistry platform. It provides tools for running quantum mechanical calculations, property predictions, molecular docking, and conformer searches directly through conversational interfaces.
You can run it automatically using the command uvx --from rowan-mcp rowan-mcp after setting your ROWAN_API_KEY environment variable. It can also be installed using standard Python package managers like uv or pip with the package name rowan-mcp.
Rowan provides 45 distinct MCP tools covering basic quantum chemistry calculations, molecular property predictions like pKa and solubility, ADME/Tox scoring, conformer searches, transition state analyses, and protein-ligand docking using engines like Vina and Smina.
Rowan operates as an HTTP/SSE server on port 6276 and works with any MCP-compliant client that supports Server-Sent Events configurations, including Claude Desktop and custom developer agents.
To run the Rowan MCP server, you need Python 3.11 or higher, a package manager like uv or pip, an active Rowan API key from labs.rowansci.com, and an MCP-compatible client.