Rowan
JSON →An MCP server for the Rowan computational chemistry platform.
Install
npx @modelcontextprotocol/inspector Tools · 41
- 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
Environment variables
ROWAN_API_KEY
Links
★ 23 GitHub stars