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submit_strain_workflow

Calculate molecular strain energy by comparing actual energy to an unstrained reference structure. Analyze ring strain, conformational strain, and steric interactions in molecules using SMILES input.

Instructions

Submit a strain energy calculation workflow using Rowan v2 API.

Args: initial_molecule: SMILES string of the molecule for strain energy calculation 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 molecular strain energy by comparing the actual molecular energy to a hypothetical unstrained reference structure. Useful for analyzing:

  • Ring strain in cyclic systems

  • Conformational strain in crowded molecules

  • Steric interactions in cage compounds

Returns: Workflow object representing the submitted workflow

Examples: # Hexane autogenerated conformer strain result = submit_strain_workflow( initial_molecule="CCCCCC", name="test autogen hexane strain" )

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
initial_moleculeYesSMILES string of the molecule to calculate strain energy for
nameNoWorkflow name for identification and trackingStrain 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 successfully communicates that this is a submission/mutation operation ('Submit a strain energy calculation workflow'), mentions resource consumption ('Maximum credits to spend'), and describes what the tool returns ('Workflow object representing the submitted workflow'). It also provides a practical example showing usage patterns.

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, use cases, Returns, Examples) and appropriately sized. While somewhat detailed, each section serves a purpose - the use cases section is particularly valuable for guiding appropriate tool selection. The example provides concrete implementation guidance without being overly verbose.

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 mutation tool with no annotations and no output schema, the description does a good job of providing context. It explains what the tool does, when to use it, what parameters mean, what it returns, and provides an example. The main gap is the lack of explicit behavioral warnings (like irreversible actions or specific error conditions) that would be helpful for a submission tool.

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?

With 100% schema description coverage, the input schema already documents all parameters thoroughly. The description's 'Args' section essentially repeats what's in the schema without adding significant additional context or semantics beyond what the structured fields already provide. The baseline of 3 is appropriate when the schema does the heavy lifting.

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 strain energy calculation workflow') and resource ('using Rowan v2 API'), distinguishing it from sibling tools like 'submit_basic_calculation_workflow' or 'submit_conformer_search_workflow' by focusing specifically on strain energy calculations. It provides a clear verb+resource combination with explicit differentiation.

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 about when to use this tool ('Useful for analyzing: Ring strain in cyclic systems, Conformational strain in crowded molecules, Steric interactions in cage compounds'), giving concrete examples of appropriate use cases. However, it doesn't explicitly state when NOT to use it or mention specific alternatives among the sibling 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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