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submit_conformers_workflow

Generate molecular conformations for property predictions by submitting a workflow that evaluates and filters 3D spatial arrangements of molecules.

Instructions

Submit a conformers workflow to generate molecular conformations.

Args: initial_molecule: SMILES string representing the molecule num_confs_considered: Total conformers to evaluate (default: 100) num_confs_taken: Conformers to retain after filtering (default: 50) rmsd_cutoff: RMSD threshold for uniqueness in Angstroms (default: 0.1) max_energy: Energy cutoff in kcal/mol for acceptance (default: 5.0) final_method: Quantum method for optimization (default: 'aimnet2_wb97md3') solvent: Solvent environment, name or SMILES (default: 'water', empty for gas phase) transition_state: Target transition state geometry (default: False) 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.

This workflow generates conformers (different 3D spatial arrangements of the same molecule) which is essential for accurate property predictions and understanding molecular flexibility.

Note: This is different from submit_conformer_search_workflow which performs conformational search with optimization. This workflow focuses on conformer generation and enumeration.

Returns: Workflow object representing the submitted workflow

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
initial_moleculeYesSMILES string of the molecule for conformer generation
num_confs_consideredNoTotal number of conformers to evaluate during generation
num_confs_takenNoNumber of conformers to retain after filtering
rmsd_cutoffNoRoot mean square deviation threshold for conformer uniqueness (Angstroms)
max_energyNoEnergy cutoff for accepting conformers (kcal/mol relative to lowest)
final_methodNoQuantum method for final optimization: 'aimnet2_wb97md3', 'gfn2', 'gfn1'aimnet2_wb97md3
solventNoSolvent environment for calculations (name or SMILES). Empty string for gas phasewater
transition_stateNoWhether targeting transition state geometry
nameNoWorkflow name for identification and trackingConformers 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 effectively describes what the tool does (submits a workflow that generates molecular conformations), explains the purpose ('essential for accurate property predictions and understanding molecular flexibility'), and mentions resource constraints ('Maximum credits to spend'). However, it doesn't disclose potential side effects like whether this consumes computational resources asynchronously or requires specific permissions.

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 statement, Args, explanatory paragraph, Note, Returns). It's appropriately sized for an 11-parameter workflow tool. While efficient, the Args section could be more concise since it duplicates schema information, and the explanatory paragraph could be integrated more tightly with the purpose statement.

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 tool with 11 parameters and no output schema, the description provides good context. It explains the tool's purpose, distinguishes it from siblings, documents all parameters, and describes what it returns. However, without annotations or output schema, it could better explain the workflow's asynchronous nature, potential errors, or the structure of the returned Workflow object.

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?

The schema description coverage is 100%, so the baseline is 3. The description includes an 'Args' section that lists all parameters with brief explanations, but these largely repeat what's already documented in the schema properties. It adds minimal additional context beyond what the structured schema already provides.

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 tool's purpose with specific verbs ('submit', 'generate') and resources ('conformers workflow', 'molecular conformations'). It explicitly distinguishes this tool from its sibling 'submit_conformer_search_workflow' by explaining that this workflow focuses on 'conformer generation and enumeration' while the sibling performs 'conformational search with optimization'.

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

Usage Guidelines5/5

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

The description provides explicit guidance on when to use this tool versus alternatives. It includes a dedicated note section that directly contrasts this tool with 'submit_conformer_search_workflow', explaining that this one 'focuses on conformer generation and enumeration' while the sibling performs different functionality. This gives clear context for tool selection.

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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