MCP server for making it easy to run Rowan's molecular design and simulation tools.
rowan-mcp is an MCP project maintained in the k-yenko/rowan-mcp repository. The maintainer describes its purpose as “MCP server for making it easy to run Rowan's molecular design and simulation tools”. Read the project documentation for the complete scope.
The maintainer’s configuration uses http://127.0.0.1:6276/sse. It declares sse transport. Check the project’s account and authentication instructions when adding the endpoint to your client.
Project documentation · Repository · Discovery listing. This profile records the public documentation checked on 2026-10-08.
Check the linked publisher documentation and your connected client's tool list. Names and availability can vary with the server version and account permissions.
| Tool | What it does |
|---|---|
| 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 |
{
"mcpServers": {
"rowan": {
"type": "http",
"url": "http://127.0.0.1:6276/sse"
}
}
}From the project documentation. Replace placeholders and example paths before connecting.
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