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submit_hydrogen_bond_basicity_workflow

Predict pKBHX values to quantify hydrogen bond acceptance for molecular interactions, solubility, and drug-receptor binding analysis.

Instructions

Submit a hydrogen bond basicity workflow to predict pKBHX values.

Args: initial_molecule: SMILES string representing the molecule do_csearch: Whether to perform conformer search before calculation (default: False) do_optimization: Whether to optimize geometry before calculation (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.

Hydrogen bond basicity (pKBHX) quantifies the ability of a molecule to accept hydrogen bonds, which is important for understanding molecular interactions, solubility, and drug-receptor binding.

Returns: Workflow object representing the submitted workflow

Examples: # Basic hydrogen bond basicity prediction result = submit_hydrogen_bond_basicity_workflow( initial_molecule="CCO", name="Ethanol H-bond basicity" )

# With conformer search and optimization
result = submit_hydrogen_bond_basicity_workflow(
    initial_molecule="c1ccc(cc1)N",
    do_csearch=True,
    do_optimization=True,
    name="Aniline H-bond basicity (optimized)"
)

# Predict for a drug molecule
result = submit_hydrogen_bond_basicity_workflow(
    initial_molecule="CN1C=NC2=C1C(=O)N(C(=O)N2C)C",
    do_csearch=True,
    name="Caffeine H-bond basicity"
)

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
initial_moleculeYesSMILES string of the molecule for hydrogen bond basicity prediction
do_csearchNoWhether to perform conformer search before calculation
do_optimizationNoWhether to optimize the molecular geometry before calculation
nameNoWorkflow name for identification and trackingHydrogen Bond Basicity 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 full burden and does well by explaining what the tool does (submits a workflow for pKBHX prediction), mentions resource constraints (max_credits parameter), provides context about hydrogen bond basicity importance, and shows return type. However, it doesn't disclose execution time, error conditions, or authentication requirements that would be helpful for an agent.

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, explanation, Returns, Examples) and appropriately sized. However, the Args section largely duplicates schema information, and the hydrogen bond basicity explanation paragraph could be more tightly integrated with the tool's purpose rather than appearing as a separate educational note.

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 workflow submission tool with 6 parameters, 100% schema coverage, but no annotations or output schema, the description provides good context: clear purpose, parameter examples, return type indication, and practical examples. It could improve by explaining workflow states, error handling, or how to retrieve results using sibling tools like retrieve_workflow.

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 parameters thoroughly. The description adds minimal value beyond the schema through the Args section that mostly repeats schema information, though it provides helpful examples showing parameter usage in context. Baseline 3 is appropriate when 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 hydrogen bond basicity workflow'), the resource ('to predict pKBHX values'), and distinguishes it from siblings by focusing on hydrogen bond basicity prediction rather than other computational chemistry workflows like ADMET, docking, or pKa calculations listed among siblings.

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

Usage Guidelines3/5

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

The description provides implied usage through examples showing different scenarios (basic prediction, with conformer search/optimization, for drug molecules), but lacks explicit guidance on when to use this tool versus alternatives like other workflow submission tools or when not to use it. No direct comparison to sibling tools is provided.

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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