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jean — Molecular Biology & Genomics

compare_molecules

Read-only

How similar two small molecules are: Tanimoto under six RDKit fingerprints (Morgan/ECFP4, atom pair, topological torsion, RDKit path, pattern, MACCS), every DataStructs metric (Tanimoto, Dice, cosine, Sokal, Russell, Rogot-Goldberg, all-bit, Kulczynski, McConnaughey, asymmetric, Braun-Blanquet, on-bit, Tversky) on the chosen one, and count-based Tanimoto, Dice and Tversky on Morgan counts. The first molecule is the query.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
otherYesthe structure to compare it with: SMILES or a molfile.
_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.
moleculeYesthe query structure: SMILES or a molfile.
tversky_aNoTversky's weight on bits only the query has, 0–1.
tversky_bNoTversky's weight on bits only the other has, 0–1.
fingerprintNothe fingerprint every metric is read on. Values: morgan (Morgan (ECFP4)), atomPair (Atom pair), torsion (Topological torsion), path (RDKit path), pattern (Pattern), maccs (MACCS keys).morgan

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault
metricsYesevery metric on the chosen fingerprint, keyed Tanimoto, Dice, Cosine, Sokal, Russel, RogotGoldberg, AllBit, Kulczynski, McConnaughey, Asymmetric, BraunBlanquet, OnBit, Tversky
summaryYesthe comparison in words, generated from this run
count_similarityYesTanimoto, Dice and Tversky on unfolded Morgan radius-2 counts
tanimoto_by_fingerprintYesper fingerprint: kind, length, bits set in each molecule, bits in common, Tanimoto

Schema Changelog

Changes observed during successful MCP inspections.

  1. First observed

TDQS

A4.1/5.0
Behavior4/5

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

Annotations already declare readOnlyHint=true, destructiveHint=false, openWorldHint=false, so the safety profile is covered. The description goes beyond that by disclosing the full scope of work performed (which fingerprints, which metric families, count-based variants), which tells the agent this is an expensive multi-metric computation rather than a single score. No contradictions.

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?

Front-loaded with the core purpose in the first clause, then supporting detail; there are no wasted sentences. The exhaustive parenthetical listing all DataStructs metric names is mildly redundant with the preceding 'every DataStructs metric', but it does set expectations for output volume.

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?

An output schema exists, so return values need no explanation, and the schema/annotations cover parameters and safety. The description supplies the computational semantics an agent needs (fingerprints, metric families, query ordering), leaving only usage-routing guidance absent.

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 coverage is 100%, so the baseline is 3, but the description adds real meaning: it explains that all metrics are read on the fingerprint chosen by the `fingerprint` parameter and that Tversky weights apply, clarifying the consequence of that enum choice. It also states the query/other ordering relationship between the two required molecule params.

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?

Opens with a specific verb+resource ('How similar two small molecules are') and then enumerates the exact computation surface: six RDKit fingerprints plus the DataStructs metric family. This clearly separates it from siblings like cluster_molecules, matched_molecular_pairs, or search_molecule_library, which operate over libraries rather than a single pair.

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

Usage Guidelines3/5

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

Usage is implied by the description: it is a pairwise comparator, and 'The first molecule is the query' establishes argument roles. However, it never states when to prefer this over cluster_molecules or search_molecule_library, nor any exclusion or prerequisite. Guidance is present but must be inferred.

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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