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Arielbs

Rosetta MCP Server

by Arielbs

pyrosetta_score

Read-only

Score a PDB file to evaluate structure quality or compare designs, returning total energy in REU with optional per-residue energy breakdown.

Instructions

Score a PDB file using PyRosetta. Returns total energy in REU. Use to evaluate structure quality or compare designs. Optionally returns per-residue energy breakdown. Requires local installation.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
pdb_pathYesPath to input PDB
scorefxnNoScore function name (default: ref2015)
per_residueNoIf true, include per-residue energy breakdown (default: false)
Behavior4/5

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

Annotations declare readOnlyHint=true, and the description adds that the tool requires local installation and optionally returns per-residue energy breakdown. No side effects or destructive actions are mentioned, which is consistent with read-only behavior. The description provides additional context beyond annotations.

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 a single sentence followed by two short clarifying sentences. It is front-loaded with the core action 'Score a PDB file using PyRosetta' and every sentence adds necessary 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 covers the main functionality and return values (total energy, optional per-residue breakdown). Annotations provide readOnly hint. Without an output schema, the description could elaborate on the format of the per-residue breakdown, but for a straightforward scoring tool, it is sufficiently 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 100%, so each parameter already has a description in the schema. The description adds minimal extra meaning by clarifying the purpose of per_residue as returning a breakdown, but does not significantly enhance the schema definitions.

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 scores a PDB file using PyRosetta, returns total energy in REU, and optionally provides per-residue breakdown. It explicitly says it is used to evaluate structure quality or compare designs, distinguishing it from sibling tools that focus on installation, scripts, or conversion.

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 explicit usage guidance: 'Use to evaluate structure quality or compare designs.' While it does not mention when not to use, the sibling tools do not include alternative scoring tools, so exclusions are not necessary.

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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