Rowan

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

- 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"

Development commands(if you cloned the repo):

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

- 28 Dedicated Workflow Functions (all workflows from Rowan v2.1.9)
- 1 Batch Workflow Function
- 3 Molecule Lookup Tools
- 7 Workflow Management Tools
- 6 Protein Management Tools

- submit_basic_calculation_workflow- Energy, optimization, frequencies with multiple engines (omol25, xtb, psi4)
- submit_conformer_search_workflow- Conformational search with multiple search modes (rapid/careful/meticulous)
- submit_conformers_workflow- Conformer generation and enumeration (different from conformer_search)
- submit_multistage_opt_workflow- Multi-stage geometry optimization with sequential accuracy levels
- submit_scan_workflow- Molecular scans (dihedral, bond, angle) with wavefront propagation
- submit_irc_workflow- Intrinsic reaction coordinate calculations for transition states

- submit_pka_workflow- Microscopic pKa calculations with customizable pH ranges and elements
- submit_macropka_workflow- Macroscopic pKa calculations across pH and charge ranges
- submit_solubility_workflow- Solubility predictions across multiple solvents and temperatures
- submit_redox_potential_workflow- Electrochemical reduction/oxidation potentials
- submit_descriptors_workflow- ML-ready molecular descriptors and features
- submit_tautomer_search_workflow- Tautomer enumeration
- submit_admet_workflow- ADME/Tox property predictions for drug discovery
- submit_hydrogen_bond_basicity_workflow- Hydrogen bond basicity (pKBHX) predictions

- submit_fukui_workflow- Fukui indices for electrophilic/nucleophilic reactivity sites

- submit_spin_states_workflow- Spin state energy calculations for different multiplicities

- submit_ion_mobility_workflow- Ion mobility mass spectrometry collision cross-section (CCS) predictions
- submit_strain_workflow- Molecular strain energy calculations for rings and cages

- submit_double_ended_ts_search_workflow- Transition state search from reactant and product structures
- submit_pose_analysis_md_workflow- Molecular dynamics simulations on docked protein-ligand complexes

- submit_docking_workflow- Protein-ligand docking with multiple executables (Vina, QVina2, Smina)
- submit_batch_docking_workflow- High-throughput docking for virtual screening campaigns
- submit_protein_cofolding_workflow- Multi-protein and protein-ligand cofolding predictions
- submit_msa_workflow- Multiple sequence alignment for protein structure prediction

- batch_submit_workflow- Submit multiple molecules through any workflow type for high-throughput processing

- molecule_lookup- Convert molecule names, CAS numbers, IUPAC names to SMILES
- batch_molecule_lookup- Bulk molecule name to SMILES conversion
- validate_smiles- Validate and standardize SMILES strings

- create_protein_from_pdb_id- Create protein from PDB ID (e.g., '1HCK')
- retrieve_protein- Get protein data by UUID
- list_proteins- List all available proteins
- upload_protein- Upload custom protein structures
- delete_protein- Remove protein from workspace
- sanitize_protein- Clean and validate protein structures

- retrieve_workflow- Get complete workflow data, status, and results (single source of truth)
- workflow_stop- Stop running workflows
- workflow_delete- Remove workflows from workspace
- retrieve_calculation_molecules- Extract molecular structures from calculations
- list_workflows- List all workflows with filtering options
- workflow_update- Modify workflow parameters
- workflow_delete_data- Remove workflow data while keeping metadata

- Python 3.11+
- Rowan API key
- MCP-compatible AI assistant (Claude Desktop, etc.)

Experimental: Desktop Extension (Work in Progress)

Working on a one-click desktop extension (.dxt) for Claude Desktop that eliminates command-line setup! This feature is currently being refined for compatibility with the MCP extension system.

For now, use the standard Package Installation method above, which is fully tested and reliable.

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

# 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/

# 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

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