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submit_conformer_search_workflow

Submit a workflow to identify stable molecular conformers using quantum chemical calculations with configurable optimization methods and solvent conditions.

Instructions

Submit a conformer search workflow using Rowan v2 API.

Args: initial_molecule: SMILES string representing the initial structure final_method: Final optimization method (e.g., 'aimnet2_wb97md3', 'r2scan_3c', 'wb97x-d3_def2-tzvp') solvent: Solvent for implicit solvation (e.g., 'water', 'ethanol', 'dmso'). Empty string for gas phase. transition_state: Whether to search for transition state conformers 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.

Uses rapid conformer generation mode (RDKit/MMFF, 300 conformers, 0.10 Å RMSD cutoff)

Returns: Workflow object representing the submitted workflow

Example: # Diethyl ether conformer search result = submit_conformer_search_workflow( initial_molecule="CCOCC" )

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
initial_moleculeYesSMILES string representing the initial structure
final_methodNoFinal optimization method (e.g., 'aimnet2_wb97md3', 'r2scan_3c', 'wb97x-d3_def2-tzvp')aimnet2_wb97md3
solventNoSolvent for implicit solvation (SMILES or name). Empty string for vacuum
transition_stateNoWhether to search for transition state conformers
nameNoWorkflow name for identification and trackingConformer Search 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
Behavior4/5

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

With no annotations provided, the description carries the full burden of behavioral disclosure. It does an excellent job describing key behavioral traits: the rapid conformer generation mode details (RDKit/MMFF, 300 conformers, 0.10 Å RMSD cutoff), the return format (Workflow object), and the computational resource implications (max_credits parameter). It doesn't mention rate limits or authentication requirements, but provides substantial operational context.

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, behavioral details, Returns, Example). Most sentences earn their place, though the Args section could be more concise since it largely duplicates schema information. The front-loaded purpose statement is excellent, but some redundancy with the schema prevents a perfect score.

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

Completeness4/5

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

For a complex workflow submission tool with 7 parameters and no annotations or output schema, the description provides substantial context: purpose, all parameters (via schema), behavioral details about the conformer generation mode, return value information, and an example. It doesn't explain error conditions or provide more detailed examples, but covers the essentials well given the complexity.

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's Args section largely repeats what's in the schema with minor variations (e.g., 'gas phase' vs 'vacuum' for solvent). The example adds some value by showing a minimal usage pattern, but doesn't provide significant semantic information beyond the schema.

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 conformer search workflow') and resource ('using Rowan v2 API'), distinguishing it from sibling tools like 'submit_conformers_workflow' or 'submit_basic_calculation_workflow' by specifying the exact workflow type. The opening sentence provides immediate clarity about what this tool does.

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 conformer search workflows with specific parameters like initial molecule and optimization methods). However, it doesn't explicitly state when NOT to use it or name specific alternatives among the many sibling workflow submission tools, which prevents a perfect score.

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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