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glide_dock

Dock prepared ligands into a Glide grid and score them with SP or XP precision. Returns a job ID; after completion, use summarize_docking for ranked results.

Instructions

Dock prepared ligands into a Glide grid and score them. precision is 'SP' (standard, default) or 'XP' (extra-precision, slower). ligands_path should be a LigPrep-prepared file. Long-running — returns a job_id. When complete, run summarize_docking on the produced *_pv.maegz for a ranked GlideScore table.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
grid_pathYes
ligands_pathYes
precisionNoSP
poses_per_ligandNo
njobsNo
Behavior4/5

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

No annotations provided, so description carries full burden. It discloses long-running nature, returns a job_id, and mentions the output file pattern. It does not discuss permissions or side effects, but the async behavior is well-covered.

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?

Three sentences with no redundancy. Front-loaded with main action, then parameter guidance, then async flow. Every sentence adds value.

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?

Given complexity (5 params, async, output is job_id, need another tool for results), description covers essential workflow. However, misses details on poses_per_ligand and njobs, and lacks output schema to explain return values. Could be more complete.

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 description must add value. It explains precision (SP vs XP) and that ligands_path should be LigPrep-prepared. It does not explain grid_path, poses_per_ligand, or njobs. Adds meaning for 2 of 5 parameters, partially compensating.

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 action: 'Dock prepared ligands into a Glide grid and score them.' It specifies key inputs and the async nature, distinguishing it from sibling tools like generate_glide_grid and summarize_docking.

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 context on when to use: after grid generation and ligand preparation. It mentions that ligands_path should be LigPrep-prepared and that after docking, summarize_docking should be used on the output. Does not explicitly state when not to use, but implicit guidance is strong.

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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