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