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submit_fukui_workflow

Calculate Fukui indices to predict molecular reactivity sites for nucleophilic and electrophilic attack using computational chemistry workflows.

Instructions

Submit a Fukui indices calculation workflow using Rowan v2 API.

Args: initial_molecule: SMILES string for Fukui analysis optimization_method: Method for geometry optimization. Options: 'gfn2_xtb', 'r2scan_3c', 'aimnet2_wb97md3' fukui_method: Method for Fukui calculation. Options: 'gfn1_xtb', 'gfn2_xtb' solvent_settings: Solvent configuration JSON string, e.g., '{"solvent": "water", "model": "alpb"}'. Empty for gas phase. 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 Fukui indices to predict molecular reactivity at different sites. Fukui indices indicate susceptibility to nucleophilic/electrophilic attack.

Returns: Workflow object representing the submitted workflow

Example: # Benzoic Acid Fukui result = submit_fukui_workflow( initial_molecule="C1=CC=C(C=C1)C(=O)O", optimization_method="gfn2_xtb", fukui_method="gfn1_xtb", name="Benzoic Acid Fukui" )

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
initial_moleculeYesSMILES string of the molecule to calculate Fukui indices for
optimization_methodNoMethod for geometry optimization (e.g., 'gfn2_xtb', 'uma_m_omol')gfn2_xtb
fukui_methodNoMethod for Fukui indices calculation (e.g., 'gfn1_xtb', 'gfn2_xtb')gfn1_xtb
solvent_settingsNoJSON string for solvent settings. Empty string for vacuum
nameNoWorkflow name for identification and trackingFukui Workflow
folder_uuidNoUUID of folder to organize this workflow. Empty string uses default folder
max_creditsNoMaximum credits to spend on this calculation. 0 for no limit
Behavior3/5

Does the description disclose side effects, auth requirements, rate limits, or destructive behavior?

With no annotations provided, the description carries full burden. It discloses that this is a workflow submission tool (implying it's a write operation that initiates calculations), mentions credit spending limits via max_credits, and describes what the tool returns (a workflow object). However, it doesn't cover important behavioral aspects like error conditions, timeouts, authentication requirements, or what happens with invalid inputs.

Agents need to know what a tool does to the world before calling it. Descriptions should go beyond structured annotations to explain consequences.

Conciseness4/5

Is the description appropriately sized, front-loaded, and free of redundancy?

The description is well-structured with clear sections (purpose, args, returns, example) and front-loaded with the main purpose. However, the Fukui indices explanation could be more concise, and some parameter details in the Args section slightly duplicate schema information. Overall efficient but with minor redundancy.

Shorter descriptions cost fewer tokens and are easier for agents to parse. Every sentence should earn its place.

Completeness3/5

Given the tool's complexity, does the description cover enough for an agent to succeed on first attempt?

For a 7-parameter workflow submission tool with no annotations and no output schema, the description provides adequate but incomplete context. It covers the purpose, parameters, returns, and includes an example, but lacks information about error handling, rate limits, authentication requirements, and detailed output structure. The absence of output schema means the description should ideally explain the workflow object structure more thoroughly.

Complex tools with many parameters or behaviors need more documentation. Simple tools need less. This dimension scales expectations accordingly.

Parameters3/5

Does the description clarify parameter syntax, constraints, interactions, or defaults beyond what the schema provides?

Schema description coverage is 100%, so the schema already documents all 7 parameters thoroughly. The description adds minimal value beyond the schema - it provides example values for optimization_method and fukui_method options, and clarifies that solvent_settings is a JSON string. However, it doesn't add significant semantic context beyond what's already in the parameter descriptions.

Input schemas describe structure but not intent. Descriptions should explain non-obvious parameter relationships and valid value ranges.

Purpose5/5

Does the description clearly state what the tool does and how it differs from similar tools?

The description clearly states the specific action ('Submit a Fukui indices calculation workflow') and resource ('using Rowan v2 API'), distinguishing it from siblings like submit_admet_workflow or submit_basic_calculation_workflow. It explicitly mentions calculating Fukui indices to predict molecular reactivity, which is a distinct computational chemistry task.

Agents choose between tools based on descriptions. A clear purpose with a specific verb and resource helps agents select the right tool.

Usage Guidelines4/5

Does the description explain when to use this tool, when not to, or what alternatives exist?

The description provides clear context for when to use this tool (for Fukui indices calculations to predict molecular reactivity), but doesn't explicitly state when not to use it or name specific alternatives among the sibling tools. It implies usage for reactivity analysis but lacks explicit exclusions or comparisons to other workflow submission tools.

Agents often have multiple tools that could apply. Explicit usage guidance like "use X instead of Y when Z" prevents misuse.

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