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generate_glide_grid

Generate a docking grid for Glide by defining the binding site center through explicit coordinates or a bound ligand reference. Returns a job ID; the grid file is stored in the job directory for subsequent docking.

Instructions

Build a Glide docking grid from a prepared receptor. Specify the binding-site center either explicitly via center [x,y,z] or by giving ligand_ref (a file containing a bound ligand whose centroid defines the site). Long-running — returns a job_id; the grid (<grid_name>) lands in the job dir and is the input to glide_dock.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
receptor_pathYes
centerNo
ligand_refNo
inner_boxNo
outer_boxNo
grid_nameNogrid.zip
Behavior3/5

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

No annotations are provided, so the description carries full burden. It discloses the tool is long-running, returns a job_id, and the grid lands in the job directory. It explains the two binding-site specification methods. However, it does not mention return value format, potential errors (e.g., if both center and ligand_ref are given), or any permissions needed.

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 three well-structured sentences: purpose, site specification options, and behavior note. No wasted words, front-loaded with the main action.

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 6 parameters, no output schema, and no annotations, the description should be more complete. It lacks explanation for required 'receptor_path' and the numeric parameters 'inner_box' and 'outer_box' (units, defaults). It also does not specify what happens if both center and ligand_ref are provided (likely an error or one takes precedence). The return value is mentioned as job_id but not structured.

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 coverage is 0%, so the description should compensate. It explains 'center' and 'ligand_ref' (with syntax hints) and mentions 'grid_name'. But it does not explain 'receptor_path', 'inner_box', or 'outer_box'—leaving these to the schema titles. The description adds value for two parameters but not the rest.

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 it builds a Glide docking grid from a prepared receptor, specifying the binding-site center via 'center' or 'ligand_ref'. It distinguishes itself from sibling tools like glide_dock, which uses the grid, and other unrelated tools.

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 provides clear context: use this tool to build a grid from a prepared receptor, with two ways to specify the binding site. It mentions it's long-running and returns a job_id, and that the grid is for glide_dock. However, it does not explicitly state when not to use it or 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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