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structure_info

Extract key information from molecular structure files, including atom/bond counts, molecular weight, formal charge, chains, residues, and sample properties like docking scores.

Instructions

Inspect a structure file: number of structures, per-structure atom/bond counts, title, formal charge, molecular weight, chains/residues, and a sample of named properties (e.g. docking scores). Works on any format Schrödinger reads.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
input_pathYes
max_structuresNo
Behavior3/5

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

Without annotations, the description should disclose behavioral traits. It mentions the tool returns specific properties, but does not clarify if it is read-only, destructive, or requires authentication. The non-destructive nature is implied but not explicit.

Agents need to know what a tool does to the world before calling it. Descriptions should go beyond structured annotations to explain consequences.

Conciseness5/5

Is the description appropriately sized, front-loaded, and free of redundancy?

The description is very concise with two sentences, front-loaded with key actions and outputs. Every part provides useful information without redundancy.

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?

The description lists several specific return values (atom counts, charge, etc.) but refers vaguely to 'a sample of named properties' without enumerating them. Given no output schema, a bit more detail on properties would improve completeness.

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

Parameters1/5

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

The input schema has no parameter descriptions (0% coverage), and the tool description does not mention or explain the parameters at all. It fails to add meaning beyond the schema's basic types and default values.

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 inspects a structure file, listing specific output items like atom/bond counts, charge, molecular weight, etc. It differentiates from sibling tools by focusing on inspection rather than conversion, docking, or analysis.

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 implies usage for inspecting structure files but does not explicitly state when to use this tool over alternatives like analyze_interactions or convert_structure. No when-not or alternative guidance 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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