Rowan

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