batch_submit_workflow
Submit multiple molecules for parallel chemical property calculations like pKa, solubility, or descriptors using Rowan's computational chemistry platform.
Instructions
Submit multiple workflows of the same type for different molecules using Rowan v2 API.
FORMATTING NOTES (for MCP Inspector):
initial_molecules: Enter as JSON array without backslashes: ["CCO", "CCCO", "CCCCO"]
workflow_data: Enter as JSON object without backslashes: {"key": "value"}
names: Enter as comma-separated text OR JSON array: Phenol pKa, Acetic Acid pKa
Args: workflow_type: Type of workflow to run (e.g., pka, descriptors, solubility, redox_potential) initial_molecules: JSON array of SMILES strings to process in batch workflow_data: JSON object of workflow-specific parameters (default: empty for defaults) names: Comma-separated workflow names or JSON array (default: auto-generated) folder_uuid: UUID of folder to organize workflows. Empty string uses default folder. max_credits: Maximum credits to spend per workflow. 0 for no limit.
Processes multiple molecules through the same workflow type efficiently. Useful for:
High-throughput property prediction
Library screening
Dataset generation for machine learning
Systematic comparison of molecules
Supported workflow types include: 'pka', 'descriptors', 'solubility', 'redox_potential', 'conformer_search', 'tautomers', 'strain', 'ion_mobility', 'fukui', and more. Note: 'nmr' requires subscription upgrade and is not currently available.
Returns: List of Workflow objects representing the submitted workflows
Examples: # Batch pKa calculations (MCP Inspector format) workflow_type: pka initial_molecules: ["Oc1ccccc1", "CC(=O)O", "c1c[nH]cn1"] names: Phenol pKa, Acetic Acid pKa, Imidazole pKa
# Batch descriptor generation
workflow_type: descriptors
initial_molecules: ["CCO", "CCCO", "CCCCO", "CCCCCO"]
names: Ethanol, Propanol, Butanol, Pentanol
# Batch conformer search with custom settings
workflow_type: conformer_search
initial_molecules: ["CCOCC", "c1ccccc1C", "CC(C)C"]
workflow_data: {"conf_gen_mode": "rapid", "final_method": "aimnet2_wb97md3"}
# Batch solubility predictions
workflow_type: solubility
initial_molecules: ["CC(=O)Nc1ccc(O)cc1", "CN1C=NC2=C1C(=O)N(C(=O)N2C)C"]
workflow_data: {"solvents": ["water", "ethanol"], "temperatures": [298.15, 310.15]}Time varies based on workflow type and number of molecules.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| workflow_type | Yes | Type of workflow to run in batch (e.g., pka, descriptors, solubility, conformer_search) | |
| initial_molecules | Yes | JSON array of SMILES strings. Format: ["CCO", "CCCO", "CCCCO"] (no backslashes or outer quotes) | |
| workflow_data | No | JSON object of workflow-specific parameters. Format: {"key": "value"} or empty for defaults | |
| names | No | Comma-separated workflow names OR JSON array. Format: Phenol pKa, Acetic Acid pKa OR ["Name 1", "Name 2"]. Auto-generated if empty | |
| folder_uuid | No | UUID of folder to organize these workflows. Empty string uses default folder | |
| max_credits | No | Maximum credits to spend per workflow. 0 for no limit |