submit_redox_potential_workflow
Calculate reduction and oxidation potentials for molecules using quantum chemistry methods via Rowan's computational chemistry platform.
Instructions
Submit a redox potential calculation workflow using Rowan v2 API.
Args: initial_molecule: SMILES string for redox potential calculation reduction: Whether to calculate reduction potential (gaining electron) oxidization: Whether to calculate oxidation potential (losing electron) 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.
Calculates reduction and/or oxidation potentials for a molecule using quantum chemistry methods.
Returns: Workflow object representing the submitted workflow
Example: # Benzoic acid redox potential result = submit_redox_potential_workflow( initial_molecule="C1=CC=C(C=C1)C(=O)O", oxidization=True, reduction=True, name="Benzoic Acid Redox Potential" )
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| initial_molecule | Yes | SMILES string for redox potential calculation | |
| reduction | No | Whether to calculate reduction potential (gaining electron) | |
| oxidization | No | Whether to calculate oxidation potential (losing electron) | |
| name | No | Workflow name for identification and tracking | Redox Potential 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 |