rowan-mcp 2.0.0

Model Context Protocol server for Rowan computational chemistry platform

Rowan MCP Server

MCP server for making it easy to run Rowan's molecular design and simulation tools.

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Quick Install - Desktop Extension

For Claude Desktop users - this is the easiest way:

1. Download the extension: rowan-dxt.dxt
2. Drag and drop the file into Claude Desktop > Settings > Extensions
3. Enter your API key from labs.rowansci.com
4. Enable the MCP tool in the extension settings
5. Start chatting Try: "Using the Rowan MCP tool, calculate the pKa of aspirin"

That's it - no command line setup needed!

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Package Installation

Option 1: Auto-Install (No manual installation needed!)

Just add this to your MCP configuration and it will automatically install and run:

HTTP/SSE configuration:

{
  "mcpServers": {
    "rowan": {
      "type": "http",
      "url": "http://127.0.0.1:6276/sse"
    }
  }
}

Then start the server:

# Set your API key
export ROWAN_API_KEY="your_api_key_here"

# Start the HTTP server
uvx --from rowan-mcp rowan-mcp

Option 2: Manual Installation

If you prefer to install the package first:

Using uv:

uv add rowan-mcp

Using pip:

pip install rowan-mcp

Then configure and start:

{
  "mcpServers": {
    "rowan": {
      "type": "http", 
      "url": "http://127.0.0.1:6276/sse"
    }
  }
}

# Set API key and start server
export ROWAN_API_KEY="your_api_key_here"
rowan-mcp

Get API Key

Visit labs.rowansci.com → Create account → Generate API key

Start Using

Ask your AI: "Calculate the pKa of aspirin" or "Optimize the geometry of caffeine"

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What You Can Do

Ask the LLM to:

• Calculate drug properties: "Predict drug-likeness of aspirin"
• Optimize molecular structures: "Optimize the geometry of aspirin"
• Predict chemical behavior: "What's the pKa of acetic acid?"
• Run calculations: "Calculate the HOMO and LUMO of benzene"

System Requirements

• Python 3.10+ (Python 3.11+ recommended)
• Package manager: uv (recommended) or pip
• Rowan API key (free at labs.rowansci.com)
• MCP-compatible client (Claude Desktop, etc.)

Development commands (if you cloned the repo):

# Run from source
export ROWAN_API_KEY="your_api_key_here"
uv run python -m rowan_mcp

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Available Tools

Chemistry Calculations

• rowan_basic_calculation - Energy, optimization, frequencies
• rowan_multistage_opt - geometry optimization
• rowan_electronic_properties - HOMO/LUMO, orbitals
• rowan_molecular_dynamics - MD simulations

Molecular Properties

• rowan_pka - Acid/base strength
• rowan_conformers - Conformational search
• rowan_tautomers - Tautomer enumeration
• rowan_descriptors - ML-ready molecular features
• rowan_solubility - Aqueous solubility
• rowan_redox_potential - Electrochemical potentials

Drug Discovery

• rowan_admet - ADME-Tox properties

Reactivity Analysis

• rowan_fukui - Reactivity sites
• rowan_spin_states - Spin multiplicities

Project Management

• rowan_folder_create/list/update/delete - Organize calculations
• rowan_workflow_create/list/status/stop - Manage workflows

Requirements

• Python 3.10+
• Rowan API key
• MCP-compatible AI assistant (Claude Desktop, etc.)

Getting Help

• Documentation: docs.rowansci.com
• or ping me!

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Todo

• Remove unnecessary AI spaghetti formatting
• Remove no longer necessary API config lines
• Some complex conformer searches hang on "running"
• Edit MCP one-liner context
• Transition state finding and IRC
• rowan_scan - Potential energy surfaces
• rowan_docking - Protein-ligand docking
• add in h-bond, BDE and macroscopic pka, logD, BBB
• Folder listing API bug (returns 500 error) - Rowan side?
• Multistage optimization sometimes shows unexpected imaginary frequencies
• Some calculations show as finished in logs but not in Rowan UI
• Can you hook up Rowan's visual capabilites?

Citation

If you use this MCP tool in your research, please cite the underlying Rowan platform:

Rowan Scientific. https://www.rowansci.com (accessed 2025-07-01).

For complete citation information including specific computational engines, methods, and workflows used in your calculations, please refer to Rowan's citation guidelines.

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Publishing (Maintainer Notes)

To publish a new version to PyPI:

# Update version in pyproject.toml and rowan_mcp/__init__.py
# Build the package
uv build

# Publish to PyPI (requires API token)
uv publish

# Or publish to TestPyPI first
uv publish --index-url https://test.pypi.org/simple/

To update the dxt file:

# After updating the PyPI package, update all changed tools/functions

# Then update the desktop extension
dxt pack rowan-dxt

MCP inspector

# Start the server first
export ROWAN_API_KEY="your_api_key_here" 
uv run python -m rowan_mcp &

# Then inspect
npx @modelcontextprotocol/inspector http://127.0.0.1:6276/sse