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jean — Molecular Biology & Genomics

cluster_molecules

Read-only

Cluster or diversity-pick a list of small molecules on 1 − Tanimoto of Morgan radius-2 fingerprints: Butina sphere exclusion (RDKit ClusterData, optional reordering), MaxMin diversity picking (RDKit MaxMinPicker, seeded), or average linkage (UPGMA) cut into k clusters. Indices are 0-based.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
seedNoMaxMin: seed of the first pick, as RDKit's seed.
picksNoMaxMin: how many structures to pick.
_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.
methodNothe clustering method. Values: butina (Butina (sphere exclusion)), maxmin (MaxMin diversity pick), average (Average linkage (UPGMA)).butina
_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.
clustersNoaverage linkage: how many clusters to cut the tree into.
moleculesYesthe structures: one SMILES or molfile per entry.
thresholdNoButina: neighbors within this distance (1 − Tanimoto), 0–1.
reorderingNoButina: recount unassigned neighbors after each cluster.

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault
picksYesMaxMin: input indices in pick order
groupsYesButina and average linkage: clusters of input indices (Butina: centroid first)
unreadYesinput indices RDKit could not read, left out
summaryYesthe clustering in words, generated from this run

Schema Changelog

Changes observed during successful MCP inspections.

  1. First observed

TDQS

A3.7/5.0
Behavior4/5

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

Annotations already declare readOnlyHint=true, destructiveHint=false, and openWorldHint=false. The description adds substantial behavioral context beyond that: the distance metric (1 − Tanimoto on Morgan radius-2 fingerprints), the three algorithms with RDKit implementation details, and the 0-based indexing. It does not cover error handling or return format, but the output schema covers return values and annotations cover safety.

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 dense but well-structured sentence that front-loads the operation and then lists the algorithms, followed by a brief note on indexing. Every clause carries technical information, and there is no redundant or filler text.

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?

Given the 9 parameters, nested objects, and the existence of an output schema, the description supplies the key algorithmic context needed to invoke the tool. It does not explain every parameter or the format of the output, but those details are covered by the schema and output schema.

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 description coverage is 100%, so the baseline is 3. The description adds meaning beyond the schema by specifying the fingerprint type (Morgan radius-2) and the distance definition (1 − Tanimoto), which are not captured in the parameter descriptions. It also notes 0-based indices, though that is primarily an output convention.

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 states a specific verb (cluster or diversity-pick) and resource (list of small molecules), plus the underlying distance metric. It does not explicitly name or differentiate from sibling tools like compare_molecules or map_chemical_space, so it stops 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 choose it over alternatives or any prerequisites. Method names are listed, but those are parameter options, not tool-selection guidance.

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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