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jean — Molecular Biology & Genomics

decompose_r_groups

Read-only

RDKit's R-group decomposition of a list of small molecules on a core given as SMARTS (default RGroupDecomposition parameters): per matched structure its core and substituents R1, R2 …, and the structures the core does not match. Indices are 0-based.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
coreYesthe core, as SMARTS.
_filesNoThe project: record references shaped like _subject. Their records become library documents a tool names in sequences/parts/document; a trace or alignment is found by file name.
_subjectNoThe record to act on: exactly one of sequence, accession (+source), sample (an id from list_samples) or file ({name, text} or {name, base64}); record_index picks one record of several.
moleculesYesthe structures: one SMILES or molfile per entry.

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault
rowsYesper matched structure: its index and its groups (Core, R1, R2 …) as SMILES
summaryYesthe decomposition in words, generated from this run
unmatchedYesinput indices the core does not match

Schema Changelog

Changes observed during successful MCP inspections.

  1. First observed

TDQS

A3.5/5.0
Behavior4/5

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

Annotations already establish the safe read-only profile. Beyond that, the description adds useful behavioral detail: it uses default RGroupDecomposition parameters, returns per matched structure its core and substituents, reports unmatched structures separately, and uses 0-based indices.

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

Conciseness4/5

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

The description is front-loaded and largely waste-free, covering method, parameters, output grouping, and indexing in two sentences. The long first sentence is dense but every clause earns its place.

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 an output schema present, the description does not need to detail return values, though it helpfully summarizes them. It covers the required parameters well; the optional _files and _subject parameters are documented only in the schema, but that is sufficient for correct invocation.

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 coverage is 100%, so the schema already documents molecules (SMILES or molfile entries) and core (SMARTS). The description restates these but adds no syntax or format meaning beyond the schema, making the baseline 3 appropriate.

Input schemas describe structure but not intent. Descriptions should explain non-obvious parameter relationships and valid value ranges.

Purpose4/5

Does the description clearly state what the tool does and how it differs from similar tools?

The description gives a specific verb (R-group decomposition) and resources (small molecules, SMARTS core), making the tool's function clear. It does not explicitly distinguish itself from neighboring cheminformatics tools such as cluster_molecules or compare_molecules, so it falls short of a 5.

Agents choose between tools based on descriptions. A clear purpose with a specific verb and resource helps agents select the right tool.

Usage Guidelines2/5

Does the description explain when to use this tool, when not to, or what alternatives exist?

The description explains what the tool does but gives no guidance on when to use it versus alternatives, nor any prerequisites or exclusions. Usage is left entirely to inference from the tool name and purpose.

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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