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jean — Molecular Biology & Genomics

map_chemical_space

Read-only

Principal components of a list of small molecules, computed as R's prcomp computes them, on the scaled property table or on Morgan radius-2 bits: each structure's scores on PC1 and PC2, every component's standard deviation and variance share, the property loadings, and constant properties left out. Indices are 0-based.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
spaceNowhat the components are taken over. Values: descriptors (Properties (scaled)), morgan (Morgan bits (ECFP4)).descriptors
_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.

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault
pointsYesper mapped structure: its index and its PC1 and PC2 scores
summaryYesthe map in words, generated from this run
explainedYesthe share of the total variance each component carries

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, so the safety profile is covered. The description adds genuine behavioral context: the computation mirrors R's prcomp, "constant properties left out" describes how degenerate inputs are handled, and "Indices are 0-based" flags an important interpretation rule.

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?

A single dense sentence that front-loads the core action and then enumerates outputs; little waste. It is long but each clause carries information, though the output enumeration partly duplicates the output schema.

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?

For a PCA-style tool with an output schema present, the description needn't explain return values, yet it still establishes the algorithmic basis (prcomp), the two input spaces, and the 0-based indexing convention. Complete enough for correct invocation, though alternative routing is absent.

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 enum for space (descriptors vs morgan) is already documented in the schema, including the ECFP4 detail. The description's mention of the scaled property table and Morgan radius-2 bits slightly reinforces this but adds little beyond the schema. Baseline 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?

States a specific verb and resource: computing principal components of a list of small molecules. The output enumeration (PC1/PC2 scores, standard deviations, variance share, loadings) is unusually precise. However, it never names or distinguishes itself from sibling molecule-set tools (cluster_molecules, compare_molecules, assess_small_molecule), so differentiation relies on the reader's own comparison.

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?

The description implies the use case (dimensionality reduction/projection of a molecule set) but gives no explicit when-to-use, when-not-to-use, or named alternative. An agent must infer that this is for visualization/space-mapping rather than clustering or pairwise comparison.

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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