submit_macropka_workflow
Calculate pKa values and ionization states to determine pH-dependent solubility, with options for fast qualitative analysis or detailed quantitative solubility predictions.
Instructions
Submit a Macroscopic pKa workflow using Rowan v2 API.
Calculates pKa values, microstate populations, and net charge across pH range. PERFORMANCE: compute_aqueous_solubility=False is 8x faster (~5 min vs ~40 min).
Fast mode (False): pKa values, ionization states, isoelectric point. Sufficient to determine which pH has highest/lowest solubility (ionization dominates).
Slow mode (True): Adds conformer search + solvation free energies for quantitative solubility predictions (mg/mL). Only needed for absolute values or fold-changes.
Args: initial_smiles: SMILES string min_pH: Minimum pH (default: 0) max_pH: Maximum pH (default: 14) min_charge: Minimum charge (default: -2) max_charge: Maximum charge (default: 2) compute_solvation_energy: Compute solvation energy corrections (default: False) compute_aqueous_solubility: Enable quantitative solubility mode (default: False) name: Workflow name folder_uuid: Folder UUID (empty = default) max_credits: Credit limit (0 = no limit)
Returns: Workflow object. WAIT ~5 min (fast) or ~40 min (slow) before checking results. Use workflow_is_finished() to poll (not more than once per minute to avoid loops).
Examples: # Fast: "At which pH is solubility highest?" submit_macropka_workflow(initial_smiles=smiles, compute_aqueous_solubility=False)
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| initial_smiles | Yes | SMILES string of the molecule for macropKa calculation | |
| min_pH | No | Minimum pH value for the calculation range | |
| max_pH | No | Maximum pH value for the calculation range | |
| min_charge | No | Minimum molecular charge to consider | |
| max_charge | No | Maximum molecular charge to consider | |
| compute_solvation_energy | No | Whether to compute solvation energy corrections | |
| compute_aqueous_solubility | No | Compute quantitative pH-dependent solubility. False (default, 5min): pKa+ionization only, sufficient for 'which pH' questions. True (40min): adds conformer search+solvation energies for absolute mg/mL values | |
| name | No | Workflow name for identification and tracking | Macropka Workflow |
| folder_uuid | No | UUID of folder to organize this workflow. Empty string uses default folder | |
| max_credits | No | Maximum credits to spend on this calculation. 0 for no limit |