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

TableJSON Schema

Name	Required	Description
`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

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