submit_pka_workflow
Calculate site-specific pKa values for individual ionizable groups in molecules using microscopic pKa prediction to determine protonation states at specific pH levels.
Instructions
Submit a microscopic pKa prediction workflow using Rowan v2 API.
Microscopic pKa: "At what pH does this site lose its proton, given the current protonation state of the rest of the molecule?" Calculates site-specific pKa values for individual ionizable groups considering their local environment.
Args: initial_molecule: The molecule to calculate the pKa of. SMILES string. pka_range: pKa range [min, max] to search, e.g., [2, 12] deprotonate_elements: Atomic numbers to consider for deprotonation, e.g., "[7, 8, 16]" for N, O, S. Empty string uses defaults. protonate_elements: Atomic numbers to consider for protonation, e.g., "[7, 8]" for N, O. Empty string uses defaults. name: Workflow name for identification and tracking folder_uuid: UUID of folder to organize this workflow. Empty string uses default folder. max_credits: Maximum credits to spend on this calculation. 0 for no limit.
Returns: Workflow object representing the submitted workflow
Examples: # Phenol pKa result = submit_pka_workflow( initial_molecule="Oc1ccccc1", name="pKa phenol", deprotonate_elements="[8]" # Only consider oxygen )
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| initial_molecule | Yes | SMILES string of the molecule to calculate pKa | |
| pka_range | No | pKa range [min, max] to search (e.g., [2, 12]) | |
| deprotonate_elements | No | Comma-separated elements for deprotonation (e.g., 'N,O,S'). Empty for auto-detect | |
| protonate_elements | No | Comma-separated elements for protonation (e.g., 'N,O'). Empty for auto-detect | |
| name | No | Workflow name for identification and tracking | pKa 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 |