submit_conformer_search_workflow
Submit a workflow to identify stable molecular conformers using quantum chemical calculations with configurable optimization methods and solvent conditions.
Instructions
Submit a conformer search workflow using Rowan v2 API.
Args: initial_molecule: SMILES string representing the initial structure final_method: Final optimization method (e.g., 'aimnet2_wb97md3', 'r2scan_3c', 'wb97x-d3_def2-tzvp') solvent: Solvent for implicit solvation (e.g., 'water', 'ethanol', 'dmso'). Empty string for gas phase. transition_state: Whether to search for transition state conformers 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.
Uses rapid conformer generation mode (RDKit/MMFF, 300 conformers, 0.10 Å RMSD cutoff)
Returns: Workflow object representing the submitted workflow
Example: # Diethyl ether conformer search result = submit_conformer_search_workflow( initial_molecule="CCOCC" )
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| initial_molecule | Yes | SMILES string representing the initial structure | |
| final_method | No | Final optimization method (e.g., 'aimnet2_wb97md3', 'r2scan_3c', 'wb97x-d3_def2-tzvp') | aimnet2_wb97md3 |
| solvent | No | Solvent for implicit solvation (SMILES or name). Empty string for vacuum | |
| transition_state | No | Whether to search for transition state conformers | |
| name | No | Workflow name for identification and tracking | Conformer Search 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 |