Rowan Mcp: A Server For Running Complex Computational Chemistry Tasks
@k-yenko
About Rowan Mcp: A Server For Running Complex Computational Chemistry Tasks
This project wraps an MCP (Model Context Protocol) around Rowan's tools, making it easy for users to submit complex chemistry and biology calculations in natural everyday language.
Basic information
Config
Add this server to your MCP-compatible client using the configuration below.
{
"mcpServers": {
"rowan": {
"command": "uvx",
"args": [
"--from",
"rowan-mcp",
"rowan-mcp"
],
"env": {
"ROWAN_API_KEY": "your_api_key_here"
}
}
}
}Tools
41Submit a basic calculation workflow using Rowan v2 API. Performs fundamental quantum chemistry calculations with configurable methods and computational tasks. Returns a workflow object for tracking progress. Examples: # Isoprene Energy result = submit_basic_calculation_workflow( initial_molecule="CC(=C)C=C", method="uma_m_omol", tasks='["energy"]', engine="omol25", name="Isoprene Energy" ) # Constrained Butane result = submit_basic_calculation_workflow( initial_molecule="CCCC", method="gfn2_xtb", tasks='["optimize"]', engine="xtb", name="Constrained Butane" ) # Aspirin optimization result = submit_basic_calculation_workflow( initial_molecule="CC(=O)Oc1ccccc1C(=O)O", method="uma_m_omol", tasks='["optimize"]', engine="omol25", name="Aspirin Optimization" )
Submit a conformer search workflow using Rowan v2 API.
Submit a solubility prediction workflow using Rowan v2 API.
Submit a microscopic pKa prediction workflow using Rowan v2 API. Microscopic pKa: "At what pH does this site lose its proton, given the current protonation state of the rest of the molecule?" Calculates site-specific pKa values for individual ionizable groups considering their local environment.
Submit a redox potential calculation workflow using Rowan v2 API.
Submit a Fukui indices calculation workflow using Rowan v2 API.
Submit a tautomer search workflow using Rowan v2 API.
Submit a molecular descriptors calculation workflow using Rowan v2 API.
Submit a potential energy surface scan workflow using Rowan v2 API.
Submits an Intrinsic Reaction Coordinate (IRC) workflow to the API.
Submits a protein cofolding workflow to the API.
Submits a Docking workflow to the API.
Submit a Macroscopic pKa workflow using Rowan v2 API. Calculates pKa values, microstate populations, and net charge across pH range. PERFORMANCE: compute_aqueous_solubility=False is 8x faster (~5 min vs ~40 min). Fast mode (False): pKa values, ionization states, isoelectric point. Sufficient to determine which pH has highest/lowest solubility (ionization dominates). Slow mode (True): Adds conformer search + solvation free energies for quantitative solubility predictions (mg/mL). Only needed for absolute values or fold-changes.
Submit a strain energy calculation workflow using Rowan v2 API.
Submit an ion mobility (CCS) prediction workflow using Rowan v2 API.
Submit a double-ended transition state search workflow using Rowan v2 API. IMPORTANT: Reactant and product MUST have the exact same number and types of atoms, just in different arrangements (e.g., C#N and [C-]#[NH+] both have 1C, 1N, 1H). The workflow will fail if atom counts don't match.
Submit a pose analysis molecular dynamics workflow using Rowan v2 API. IMPORTANT: The protein parameter must be a UUID (36-character string) of an existing protein in your Rowan account. You cannot use PDB IDs directly. Use the create_protein_from_pdb_id tool first to create a protein, then use its UUID here.
Submit a batch docking workflow for high-throughput virtual screening using Rowan v2 API.
Submit a multiple sequence alignment (MSA) workflow using Rowan v2 API.
Submit multiple workflows of the same type for different molecules using Rowan v2 API. FORMATTING NOTES (for MCP Inspector): - initial_molecules: Enter as JSON array without backslashes: ["CCO", "CCCO", "CCCCO"] - workflow_data: Enter as JSON object without backslashes: {"key": "value"} - names: Enter as comma-separated text OR JSON array: Phenol pKa, Acetic Acid pKa
Submit an ADMET workflow to predict drug-like properties using ADMET-AI.
Submit a conformers workflow to generate molecular conformations.
Submit a hydrogen bond basicity workflow to predict pKBHX values.
Submit a multi-stage optimization workflow for sequential geometry refinement.
Submit a spin states workflow to calculate energies of different spin multiplicities. FORMATTING NOTES (for MCP Inspector): - initial_molecule: Plain SMILES string (e.g., CCO, O=O) - states: JSON array without outer quotes (e.g., [[0,1], [0,3]])
Convert molecule names to SMILES using Chemical Identifier Resolver (CIR).
Convert multiple molecule names to SMILES in batch.
Validate a SMILES string and return basic molecular properties.
Stop a running workflow.
Delete a workflow.
Retrieve complete workflow data including status, results, and metadata. This is THE primary function for getting workflow information in a single API call. Returns all available workflow data including: - Status information (status_code, is_finished, is_successful, is_failed, is_running) - Results data (in 'data' field when workflow is complete) - Metadata (name, timestamps, credits, notes, etc.)
Retrieve a list of molecules from a calculation.
List workflows subject to the specified criteria.
Update workflow details.
Delete workflow data while keeping the workflow record.
Create a protein from a PDB ID.
Retrieve a protein by UUID.
List proteins.
Upload a protein from a PDB file.
Delete a protein.
Sanitize a protein for docking.
Overview
What is Rowan Mcp: A Server For Running Complex Computational Chemistry Tasks?
Rowan MCP is a Model Context Protocol server that wraps Rowan’s quantum chemistry tools, allowing users to submit complex calculations using natural language. It is built for chemists, researchers, and AI-powered assistants needing molecular property predictions, structure optimizations, and reaction analyses.
How to use Rowan Mcp: A Server For Running Complex Computational Chemistry Tasks?
For Claude Desktop users, download and drag the rowan-dxt.dxt file into Settings > Extensions, enter your API key from labs.rowansci.com, and enable the tool. Alternatively, install the package via uvx (auto‑install) or pip install rowan-mcp and configure the MCP client with your ROWAN_API_KEY. Then simply ask questions like “Calculate the pKa of aspirin”.
Key features of Rowan Mcp: A Server For Running Complex Computational Chemistry Tasks
- Submit quantum chemistry calculations in natural language
- Pre‑built tools for energies, geometry optimization, and frequencies
- Molecular property prediction (pKa, solubility, redox, conformers)
- Drug discovery support (ADME‑Tox, drug‑likeness)
- Folder and workflow management for organizing calculations
Use cases of Rowan Mcp: A Server For Running Complex Computational Chemistry Tasks
- Predict drug‑likeness and ADME‑Tox properties of small molecules
- Optimize molecular geometries and compute HOMO/LUMO energies
- Run conformational searches and tautomer enumeration
- Screen solubility, pKa, and redox potentials for chemical series
FAQ from Rowan Mcp: A Server For Running Complex Computational Chemistry Tasks
What are the system requirements?
Python 3.10 or higher, a Rowan API key, and an MCP‑compatible client (e.g., Claude Desktop). The recommended package manager is uv.
How do I get an API key?
Visit labs.rowansci.com, create an account, and generate an API key. Set it as the environment
More Other MCP servers
Maestro
mobile-dev-incPainless E2E Automation for Mobile and Web
EverArt
modelcontextprotocolModel Context Protocol Servers
IDA Pro MCP
mrexodiaAI-powered reverse engineering assistant that bridges IDA Pro with language models through MCP.
Reactive Resume
amruthpillaiA one-of-a-kind resume builder that keeps your privacy in mind. Completely secure, customizable, portable, open-source and free forever. Try it out today!
Sequential Thinking
modelcontextprotocolModel Context Protocol Servers
Comments