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tooluniverse-natural-product-dereplication

Dereplicate a putative natural product and assign its chemical taxonomy. Use to answer "is [compound] a known natural product", "what microbe/organism produces [compound]", "what chemical class is [compound]", "dereplicate this metabolite (by formula/exact mass/InChIKey/SMILES)", or "classify this molecule into ChemOnt". Searches NPAtlas for known microbial natural products (producing organism + literature reference), assigns the ChemOnt kingdom→superclass→class→subclass hierarchy via ClassyFire, resolves systematic IUPAC names to structure via OPSIN, and cross-references identity in PubChem. NOT for general drug/compound identity or ADMET (use tooluniverse-chemical-compound-retrieval / tooluniverse-small-molecule-discovery) and NOT for metabolomics pathway/enrichment analysis (use tooluniverse-metabolomics skills).

76

Quality

95%

Does it follow best practices?

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Passed

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SKILL.md
Quality
Evals
Security

Quality

Content

88%Weight 40%Scale 1-5

Reviews the quality of instructions and guidance provided to agents. Good implementation is clear, handles edge cases, and produces reliable results.

A strong single-file skill: executable, response-shape-accurate guidance organized into a phased workflow with explicit fallback handling, verification checkpoints, real-data worked examples, and an honest limitations section. Its only real weaknesses are redundant caveat repetition across the Interpretation Guidance and Limitations sections, and a length that could benefit from moving the tool table and extra worked examples into reference files.

Suggestions

Consolidate the overlapping caveats: 'Interpretation Guidance' and 'Limitations' each restate name-vs-structure matching, ClassyFire classified:false, and the microbial-only scope — merge them into one section (or state each caveat once and cross-reference it from the checklist) to trim ~15 lines.

Move the 10-row Backing Tools table and the second worked example (acetylsalicylic acid) into a references/ file (e.g. references/tools.md, references/examples.md), keeping one worked example inline, so SKILL.md stays a lean overview per progressive disclosure.

The MIBiG/LOTUS expansion paragraphs are follow-up rather than core dereplication — consider folding them into the reference file or compressing each to a single line in the tool table's scope notes.

DimensionReasoningScore

Conciseness

The body is dense and nearly all high-value: a compact tool-signature table, short executable snippets, and worked examples carrying real data. However several caveats are repeated across sections — 'name search ≠ structure match' (lines 72, 123, 160), 'ClassyFire classified:false means not cached' (lines 102, 125, 159), and the microbial-only scope (lines 13, 33, 157) — which is more than trivially trimmable. This fits 'Efficient; minor instances of over-explanation that could be trimmed' better than anchor 3 because each restatement is one sentence serving its section, and no space is spent teaching concepts Claude already knows. Not 5 because the Interpretation Guidance and Limitations sections overlap by roughly half their bullets.

4 / 5

Actionability

Snippets are executable with real arguments and full response-shape navigation, e.g. 'tu.tools.PubChem_get_CID_by_compound_name(name="staurosporine")["data"]["IdentifierList"]["CID"][0]' and 'rec["origin_organism"]["ancestors"]', plus two end-to-end worked examples with actual NPAIDs, DOIs, and InChIKeys. This matches 'Fully executable; copy-paste ready code or commands; specific examples cover the common cases' — both trivial-name and systematic-name entry paths are demonstrated. Not 4 because there is no pseudocode and no missing key detail; even failure outputs (parsed:false, classified:false) come with the follow-up call to make.

5 / 5

Workflow Clarity

Phases 0–5 are explicitly sequenced with input-type routing up front ('Full InChIKey ... → skip to Phase 2'), per-phase instructions, error-feedback loops (OPSIN 'parsed:false ⇒ fall through to PubChem'; ClassyFire 'classified:false ... report the class as unavailable'), a Phase 4 identity-verification checkpoint ('Disagreement in molecular formula ... is a red flag'), and a closing completeness checklist. This matches the top anchor 'Clear sequence with explicit validation steps; feedback loops for error recovery; checklists for complex processes'. Not 4 because validation checkpoints and error-recovery branches are explicit in every phase, not merely implied.

5 / 5

Progressive Disclosure

With no references/, scripts/, or assets/ directories, everything lives in one 179-line SKILL.md. Section structure is clean and navigable (Backing Tools, Workflow, Interpretation Guidance, Worked Examples, Limitations, Checklist), but the file exceeds the under-50-line simple-skill case, and content that would naturally sit in a reference file — the 10-row tool table and the second worked example — is inlined. This fits 'Good structure; most content is appropriately placed; minor organization gaps'. Not 5 because the multi-file split that a skill of this length would warrant was not taken; not 3 because nothing is buried and navigation is straightforward.

4 / 5

Total

18

/

20

Passed

Description

100%Weight 40%Scale 1-5

Based on the skill's description, can an agent find and select it at the right time? Clear, specific descriptions lead to better discovery.

An exemplary description: concrete third-person actions bound to named tools, verbatim user-question triggers covering all input modalities, and explicit NOT-for boundaries that route adjacent requests to sibling skills. It is specific and complete without verbosity.

DimensionReasoningScore

Specificity

The description lists multiple concrete actions each bound to a named tool: 'Searches NPAtlas for known microbial natural products (producing organism + literature reference), assigns the ChemOnt kingdom→superclass→class→subclass hierarchy via ClassyFire, resolves systematic IUPAC names to structure via OPSIN, and cross-references identity in PubChem.' This matches the anchor 'Lists multiple specific concrete actions; comprehensive coverage' — nothing is generic or padded, and inputs (formula/exact mass/InChIKey/SMILES) are enumerated. Not 4 because there are no coverage gaps; the actions plus their data outputs are fully enumerated.

5 / 5

Completeness

Both 'what' (dereplicate + assign chemical taxonomy, expanded tool-by-tool) and 'when' ('Use to answer...' with five concrete trigger phrases) are explicit, matching the top anchor's pattern exactly. Not 4 because the 'when' is given as literal trigger questions rather than a looser clause that 'could be more explicit or specific'.

5 / 5

Trigger Term Quality

It quotes verbatim the natural user questions: '"is [compound] a known natural product"', '"what microbe/organism produces [compound]"', '"what chemical class is [compound]"', '"dereplicate this metabolite (by formula/exact mass/InChIKey/SMILES)"', '"classify this molecule into ChemOnt"'. These cover the natural phrasings plus synonyms and all input formats, matching the 'comprehensive coverage of natural terms including synonyms' anchor. Not 4 because no common variation of the request is missing.

5 / 5

Distinctiveness Conflict Risk

The niche (natural-product dereplication/chemotaxonomy) is distinct, and routing away from adjacent domains is explicit: 'NOT for general drug/compound identity or ADMET (use tooluniverse-chemical-compound-retrieval / tooluniverse-small-molecule-discovery) and NOT for metabolomics pathway/enrichment analysis (use tooluniverse-metabolomics skills)'. This is minimal conflict risk with named handoff targets. Not 4 because the negative boundaries remove even the minor overlap risk a closely related skill would carry.

5 / 5

Total

20

/

20

Passed

Validation

100%

Checks the skill against the spec for correct structure and formatting. All validation checks must pass before discovery and implementation can be scored.

Validation — 16 / 16 Passed

Validation for skill structure

No warnings or errors.

Repository
mims-harvard/ToolUniverse
Reviewed

Table of Contents

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