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qikprop

Predict ADMET properties (solubility, permeability, logP, CNS activity, etc.) for input ligands. Returns a job ID; results include a CSV and annotated structures.

Instructions

Predict ~50 ADMET properties (aqueous solubility, Caco-2/MDCK permeability, logP, logBB, CNS activity, HERG, etc.) for ligands with QikProp. Accepts most structure formats. Long-running — returns a job_id; results land as a .CSV plus structures annotated with QP* properties. Use structure_info on the output .mae to read them.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
input_pathYes
fastNo
outnameNoqikprop
Behavior4/5

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

The description discloses that the tool is long-running and returns a job_id, which is critical behavioral info given no annotations. It also describes the output format (CSV and annotated .mae). No contradictions with annotations since none exist.

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 a single paragraph of four sentences, flowing logically from purpose to usage. It is concise and front-loads the main action, though it could be further structured with bullet points for clarity.

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 tool with 3 parameters and no output schema, the description covers purpose, async behavior, and output handling. However, it omits explanation of the 'fast' parameter and could provide more details on supported input formats beyond 'most structure formats'.

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 0%, so the description must compensate. It adds meaning for input_path (accepts most structure formats) and outname (results land as <outname>.CSV), but does not explain the 'fast' boolean parameter.

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 that the tool predicts ~50 ADMET properties for ligands using QikProp, with a specific verb and resource. It also notes that it accepts most structure formats, distinguishing it from sibling tools like compute_descriptors which compute general descriptors.

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 explains that the tool is long-running and returns a job_id, and advises using structure_info on the output .mae to read the results. This provides clear guidance on how to handle the asynchronous workflow, though it does not explicitly compare to alternatives.

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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