Rowan Mcp: A Server For Running Complex Computational Chemistry Tasks

Created By

k-yenkoa year ago

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.

# rowan-mcp

# computational-chemistry

Overview Content Tools Comments

Tools

submit_basic_calculation_workflow

submit_conformer_search_workflow

submit_solubility_workflow

submit_pka_workflow

submit_redox_potential_workflow

submit_fukui_workflow

submit_tautomer_search_workflow

submit_descriptors_workflow

submit_scan_workflow

submit_irc_workflow

submit_protein_cofolding_workflow

submit_docking_workflow

submit_macropka_workflow

submit_strain_workflow

submit_ion_mobility_workflow

submit_double_ended_ts_search_workflow

submit_pose_analysis_md_workflow

submit_batch_docking_workflow

submit_msa_workflow

batch_submit_workflow

submit_admet_workflow

submit_conformers_workflow

submit_hydrogen_bond_basicity_workflow

submit_multistage_opt_workflow

submit_spin_states_workflow

molecule_lookup

batch_molecule_lookup

validate_smiles

workflow_stop

workflow_delete

retrieve_workflow

retrieve_calculation_molecules

list_workflows

workflow_update

workflow_delete_data

create_protein_from_pdb_id

retrieve_protein

list_proteins

upload_protein

delete_protein

sanitize_protein

Server Config

{
  "mcpServers": {
    "rowan": {
      "command": "uvx",
      "args": [
        "--from",
        "rowan-mcp",
        "rowan-mcp"
      ],
      "env": {
        "ROWAN_API_KEY": "your_api_key_here"
      }
    }
  }
}

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