submit_strain_workflow
Calculate molecular strain energy by comparing actual energy to an unstrained reference structure. Analyze ring strain, conformational strain, and steric interactions in molecules using SMILES input.
Instructions
Submit a strain energy calculation workflow using Rowan v2 API.
Args: initial_molecule: SMILES string of the molecule for strain energy calculation 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 molecular strain energy by comparing the actual molecular energy to a hypothetical unstrained reference structure. Useful for analyzing:
Ring strain in cyclic systems
Conformational strain in crowded molecules
Steric interactions in cage compounds
Returns: Workflow object representing the submitted workflow
Examples: # Hexane autogenerated conformer strain result = submit_strain_workflow( initial_molecule="CCCCCC", name="test autogen hexane strain" )
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| initial_molecule | Yes | SMILES string of the molecule to calculate strain energy for | |
| name | No | Workflow name for identification and tracking | Strain 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 |