submit_double_ended_ts_search_workflow
Find transition states between known reactant and product molecules using double-ended search algorithms for chemical reaction analysis.
Instructions
Submit a double-ended transition state search workflow using Rowan v2 API.
IMPORTANT: Reactant and product MUST have the exact same number and types of atoms, just in different arrangements (e.g., C#N and [C-]#[NH+] both have 1C, 1N, 1H). The workflow will fail if atom counts don't match.
Args: reactant: Reactant molecule as SMILES string. Must have same atoms as product. product: Product molecule as SMILES string. Must have same atoms as reactant. calculation_settings: JSON string for calculation settings. Empty string uses defaults. search_settings: JSON string for TS search configuration. Empty string uses defaults. optimize_inputs: Whether to optimize reactant/product before search (default: False) optimize_ts: Whether to optimize found transition state (default: True) 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.
Locates transition states connecting known reactant and product structures using double-ended search algorithms. More robust than single-ended TS optimization when both endpoints are known.
Returns: Workflow object representing the submitted workflow
Examples: # HCN isomerization - both have 1C, 1N, 1H ✓ result = submit_double_ended_ts_search_workflow( reactant="C#N", # HCN (hydrogen cyanide) product="[C-]#[NH+]", # CNH (isocyanic acid tautomer) optimize_inputs=True, optimize_ts=True, name="H-C≡N Isomerization" )
# Keto-enol tautomerization - both have C3H6O ✓
result = submit_double_ended_ts_search_workflow(
reactant="CC(=O)C", # Acetone (keto form)
product="CC(O)=C", # Prop-1-en-2-ol (enol form)
name="Keto-Enol Tautomerization"
)Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| reactant | Yes | Reactant SMILES string (e.g., 'C#N'). MUST have same atom count as product | |
| product | Yes | Product SMILES string (e.g., '[C-]#[NH+]'). MUST have same atom count as reactant | |
| calculation_settings | No | JSON string for calculation settings (method, basis set, etc.). Empty for defaults | |
| search_settings | No | JSON string for TS search settings (e.g., convergence criteria). Empty for defaults | |
| optimize_inputs | No | Whether to optimize reactant and product geometries before TS search | |
| optimize_ts | No | Whether to optimize the transition state after finding it | |
| name | No | Workflow name for identification and tracking | Double-Ended TS 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 |