{"slug":"k-yenko/rowan-mcp","name":"Rowan","description":"An MCP server for the Rowan computational chemistry platform.","category":"cloud-service","tags":[],"official":false,"stars":23,"transport":null,"install":[{"cmd":"npx @modelcontextprotocol/inspector","imports":[]}],"tools":[{"name":"submit_basic_calculation_workflow","description":"Energy, optimization, frequencies with multiple engines (omol25, xtb, psi4)"},{"name":"submit_conformer_search_workflow","description":"Conformational search with multiple search modes (rapid/careful/meticulous)"},{"name":"submit_conformers_workflow","description":"Conformer generation and enumeration (different from conformer_search)"},{"name":"submit_multistage_opt_workflow","description":"Multi-stage geometry optimization with sequential accuracy levels"},{"name":"submit_scan_workflow","description":"Molecular scans (dihedral, bond, angle) with wavefront propagation"},{"name":"submit_irc_workflow","description":"Intrinsic reaction coordinate calculations for transition states"},{"name":"submit_pka_workflow","description":"Microscopic pKa calculations with customizable pH ranges and elements"},{"name":"submit_macropka_workflow","description":"Macroscopic pKa calculations across pH and charge ranges"},{"name":"submit_solubility_workflow","description":"Solubility predictions across multiple solvents and temperatures"},{"name":"submit_redox_potential_workflow","description":"Electrochemical reduction/oxidation potentials"},{"name":"submit_descriptors_workflow","description":"ML-ready molecular descriptors and features"},{"name":"submit_tautomer_search_workflow","description":"Tautomer enumeration"},{"name":"submit_admet_workflow","description":"ADME/Tox property predictions for drug discovery"},{"name":"submit_hydrogen_bond_basicity_workflow","description":"Hydrogen bond basicity (pKBHX) predictions"},{"name":"submit_fukui_workflow","description":"Fukui indices for electrophilic/nucleophilic reactivity sites"},{"name":"submit_spin_states_workflow","description":"Spin state energy calculations for different multiplicities"},{"name":"submit_ion_mobility_workflow","description":"Ion mobility mass spectrometry collision cross-section (CCS) predictions"},{"name":"submit_strain_workflow","description":"Molecular strain energy calculations for rings and cages"},{"name":"submit_double_ended_ts_search_workflow","description":"Transition state search from reactant and product structures"},{"name":"submit_pose_analysis_md_workflow","description":"Molecular dynamics simulations on docked protein-ligand complexes"},{"name":"submit_docking_workflow","description":"Protein-ligand docking with multiple executables (Vina, QVina2, Smina)"},{"name":"submit_batch_docking_workflow","description":"High-throughput docking for virtual screening campaigns"},{"name":"submit_protein_cofolding_workflow","description":"Multi-protein and protein-ligand cofolding predictions"},{"name":"submit_msa_workflow","description":"Multiple sequence alignment for protein structure prediction"},{"name":"batch_submit_workflow","description":"Submit multiple molecules through any workflow type for high-throughput processing"},{"name":"molecule_lookup","description":"Convert molecule names, CAS numbers, IUPAC names to SMILES"},{"name":"batch_molecule_lookup","description":"Bulk molecule name to SMILES conversion"},{"name":"validate_smiles","description":"Validate and standardize SMILES strings"},{"name":"create_protein_from_pdb_id","description":"Create protein from PDB ID (e.g., '1HCK')"},{"name":"retrieve_protein","description":"Get protein data by UUID"},{"name":"list_proteins","description":"List all available proteins"},{"name":"upload_protein","description":"Upload custom protein structures"},{"name":"delete_protein","description":"Remove protein from workspace"},{"name":"sanitize_protein","description":"Clean and validate protein structures"},{"name":"retrieve_workflow","description":"Get complete workflow data, status, and results (single source of truth)"},{"name":"workflow_stop","description":"Stop running workflows"},{"name":"workflow_delete","description":"Remove workflows from workspace"},{"name":"retrieve_calculation_molecules","description":"Extract molecular structures from calculations"},{"name":"list_workflows","description":"List all workflows with filtering options"},{"name":"workflow_update","description":"Modify workflow parameters"},{"name":"workflow_delete_data","description":"Remove workflow data while keeping metadata"}],"env_vars":["ROWAN_API_KEY"],"auth_type":"none","github":"https://github.com/k-yenko/rowan-mcp","homepage":"","server_url":"","status":"active","source":"mcpservers.org","updated_at":"Thu May 28"}