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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. Indices are 0-based.

Input Schema

TableJSON 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

TableJSON 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

A3.5/5.0
Behavior4/5

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

Annotations already declare readOnlyHint=true and destructiveHint=false, so the safety profile is covered. The description still adds real behavioral value beyond that: output ordering ('steepest first'), the Infinity edge case for identical fingerprints with differing activities, and 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?

It is a single dense sentence, but it is front-loaded with the method name and citation, then the formula, ordering, edge case, and index convention. Every clause carries information, though the run-on structure slightly hurts readability.

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 not be explained, and annotations cover safety. The description supplies the metric definition, ordering, edge case, and index convention, leaving only cross-tool routing unaddressed for this fairly complex five-parameter tool.

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 description coverage is 100%, so the schema already documents all five parameters, including the scale enum and the _files/_subject shapes. The description reinforces the pairing of molecules and activities but adds no syntax or format detail beyond the schema, so the baseline of 3 applies.

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 names the exact analysis (SALI activity cliffs, with a literature citation) and pins down the metric: activity difference over one minus Tanimoto similarity of RDKit path fingerprints. An agent knows precisely what is computed, though no sibling (e.g. matched_molecular_pairs, cluster_molecules) is named to contrast against.

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?

There is no when-to-use, when-not-to-use, or alternative-tool guidance. The input constraint ('a list of small molecules with one activity each') hints at a prerequisite, but the agent is left to infer when this tool is preferable to the other molecule-analysis siblings.

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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