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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.

Input 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

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

A3.5/5.0
Behavior4/5

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

The annotations already establish that this is a read-only, non-destructive, non-open-world operation. The description adds meaningful computational behavior by specifying six RDKit fingerprints, the full DataStructs metric set on the chosen fingerprint, and count-based metrics on Morgan counts. It still omits edge-case behavior such as invalid structure handling, but the algorithmic disclosure is substantial.

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 definition is a single dense sentence that front-loads the core purpose and then lists the relevant metric families. It is information-rich and not padded, though the long parenthetical lists make it somewhat harder to scan than a more structured description would be.

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, annotations cover safety semantics, and the input schema has full description coverage, so the description does not need to explain return values or every parameter. It focuses appropriately on the computational scope of the comparison, though it could say more about when this tool is preferable to related molecule-analysis tools.

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 input schema already documents molecule, other, fingerprint, tversky_a, tversky_b, _subject, and _files. The description enumerates fingerprint values and metric families, but it does not add much parameter-level meaning beyond the schema's own descriptions. Baseline 3 is appropriate when the schema does the heavy lifting.

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 clearly states that the tool computes similarity between two small molecules and enumerates the fingerprints and metrics involved. It is specific enough to distinguish it from general molecule-library tools, but it does not explicitly contrast itself with siblings such as cluster_molecules or matched_molecular_pairs.

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 is calculated but gives no explicit when-to-use guidance, prerequisites, or alternatives. An agent can infer that it is used for pairwise molecule similarity, but there is no direction on when to choose this over clustering or library-search tools.

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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