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analyze_interactions

Analyze protein-ligand interactions (hydrogen bonds, salt bridges, pi-pi stacking, pi-cation) in a complex or Glide pose-viewer file, returning a structured interaction report.

Instructions

Analyze protein-ligand interactions (hydrogen bonds, salt bridges, pi-pi stacking, pi-cation) in a complex or Glide pose-viewer (*_pv.maegz) file. For a pose-viewer the first entry is the receptor and ligand_index (default 2) selects the pose; for a single complex give a ligand_asl. Returns a structured interaction report.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
input_pathYes
ligand_aslNo
ligand_indexNo
Behavior3/5

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

With no annotations, the description carries full burden. It discloses that it works on two file types, the default ligand_index, and returns a structured report. Does not disclose potential side effects, permissions, or limitations beyond the basic usage pattern.

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?

Two sentences, front-loaded with main purpose and interaction types, followed by parameter usage. No redundant information. Efficient and well-structured.

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?

With three parameters, no annotations, and no output schema, the description covers the two main use cases and parameter meanings. It lacks explicit mention of return format details, but 'structured interaction report' provides reasonable clarity. Could be more thorough but adequate.

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

Parameters4/5

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

Schema coverage is 0%, but the description adds meaning to all three parameters: input_path files type (complex or pose-viewer), ligand_asl for single complex, ligand_index for pose-viewer. It gives context beyond the schema, though the format of input_path is implied rather than explicit.

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?

Clearly states the tool analyzes protein-ligand interactions and lists specific interaction types (hydrogen bonds, salt bridges, pi-pi stacking, pi-cation). It separates use cases (pose-viewer vs complex) and distinguishes from sibling tools like ligand_interaction_diagram by mentioning it returns a structured report.

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?

Provides explicit guidance on when to use ligand_index vs ligand_asl based on file type (pose-viewer vs complex). Clearly explains the default for ligand_index. However, it does not discuss when not to use this tool or mention alternative tools.

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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