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compute_descriptors

Calculates 2D physicochemical descriptors (MW, logP, TPSA, H-bond donors/acceptors, rotatable bonds, ring counts) for molecules and returns path to a CSV file.

Instructions

Compute 2D physicochemical molecular descriptors (MW, logP, TPSA, H-bond donors/acceptors, rotatable bonds, ring counts, etc.) with Canvas. Synchronous — returns the path to a CSV of descriptors, one row per molecule.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
input_pathYes
output_pathNo
Behavior4/5

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

No annotations are provided, so the description carries the full burden. It discloses synchronous execution and the return format (path to CSV). However, it omits details like error handling, file size limits, or required 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 concise at two sentences without wasted words. However, it could incorporate parameter detail without sacrificing brevity.

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

Completeness2/5

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

With two parameters (one required), no output schema, and many siblings, the description lacks essential details such as input format, handling of output_path, and expected data volume. It is incomplete for reliable agent usage.

Complex tools with many parameters or behaviors need more documentation. Simple tools need less. This dimension scales expectations accordingly.

Parameters2/5

Does the description clarify parameter syntax, constraints, interactions, or defaults beyond what the schema provides?

Schema description coverage is 0%, but the description does not explain the parameters. It fails to specify what input_path should point to (e.g., file path, SMILES, SDF) or how output_path behaves when null. This leaves critical gaps for an agent.

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 computes 2D physicochemical descriptors (e.g., MW, logP, TPSA) using Canvas, which distinguishes it from sibling tools like glide_dock or jaguar_qm. The verb 'compute' and resource 'descriptors' are specific and unambiguous.

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 mentions 'Synchronous' to imply blocking behavior, but does not provide explicit guidance on when to use this tool versus alternatives (e.g., qikprop). No when-not-to-use or caveats are given.

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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