submit_fukui_workflow
Calculate Fukui indices to predict molecular reactivity sites for nucleophilic and electrophilic attack using computational chemistry workflows.
Instructions
Submit a Fukui indices calculation workflow using Rowan v2 API.
Args: initial_molecule: SMILES string for Fukui analysis optimization_method: Method for geometry optimization. Options: 'gfn2_xtb', 'r2scan_3c', 'aimnet2_wb97md3' fukui_method: Method for Fukui calculation. Options: 'gfn1_xtb', 'gfn2_xtb' solvent_settings: Solvent configuration JSON string, e.g., '{"solvent": "water", "model": "alpb"}'. Empty for gas phase. 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 Fukui indices to predict molecular reactivity at different sites. Fukui indices indicate susceptibility to nucleophilic/electrophilic attack.
Returns: Workflow object representing the submitted workflow
Example: # Benzoic Acid Fukui result = submit_fukui_workflow( initial_molecule="C1=CC=C(C=C1)C(=O)O", optimization_method="gfn2_xtb", fukui_method="gfn1_xtb", name="Benzoic Acid Fukui" )
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| initial_molecule | Yes | SMILES string of the molecule to calculate Fukui indices for | |
| optimization_method | No | Method for geometry optimization (e.g., 'gfn2_xtb', 'uma_m_omol') | gfn2_xtb |
| fukui_method | No | Method for Fukui indices calculation (e.g., 'gfn1_xtb', 'gfn2_xtb') | gfn1_xtb |
| solvent_settings | No | JSON string for solvent settings. Empty string for vacuum | |
| name | No | Workflow name for identification and tracking | Fukui 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 |