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Jean — Molecular Biology & Genomics

activity_cliffs

Read-only

SALI activity cliffs (Guha & Van Drie 2008) in a list of small molecules with one activity each: every pair scored as the activity difference over one minus the Tanimoto similarity of RDKit path fingerprints, steepest first; identical fingerprints with different activities score Infinity.

Input Schema

NameRequiredDescriptionDefault
scaleNohow the activities are read. Values: pIc50Um (pIC50 from a µM IC50), asGiven (As given).pIc50Um
_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.
activitiesYesone number per structure, in the same order; a non-number leaves it out.

Output Schema

NameRequiredDescriptionDefault
pairsYesevery pair, highest SALI first: i the more active, j, similarity, SALI
summaryYesthe cliffs in words, generated from this run

Schema Changelog

Changes observed during successful MCP inspections.

  1. First observed

TDQS

A3.8/5.0
Behavior4/5

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

Annotations already establish a safe read-only, closed-world operation, and the description adds meaningful algorithmic behavior beyond them: pairwise scoring, steepest-first ordering, and the unusual Infinity case for identical fingerprints with different activities. It does not discuss runtime or scalability for large pairwise computations, but the core behavior is well disclosed.

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 definition is a single dense but front-loaded sentence that defines the method, the input model, the scoring formula, the ordering, and the Infinity edge case. Every clause contributes useful information without filler.

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 an output schema, full schema description coverage, and annotations covering safety, the description supplies the essential scientific definition and output ordering. It is complete enough for correct invocation, with only minor omissions such as performance implications for large molecule lists.

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 explains molecules, activities, scale, _files, and _subject in detail. The description reinforces that activities are one-per-molecule but adds no new meaning beyond the schema for the parameters themselves.

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 identifies a specific analysis: SALI activity cliffs over a molecule/activity list, including the exact scoring formula and ordering. It is a precise verb-like resource statement, though it does not explicitly contrast itself with sibling tools such as matched_molecular_pairs or compare_molecules.

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 input requirement that each small molecule has one activity, but there is no explicit when-to-use guidance, no exclusions, and no named alternatives. An agent can infer the context but must decide on its own when this specialized cliff analysis is preferable to other molecule comparison 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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