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datamol

Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery including SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom parameters, use rdkit directly.

Quality

88%

Does it follow best practices?

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Passed

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SKILL.md
Quality
Evals
Security

Quality

Content

78%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 well-structured, highly actionable body with excellent progressive disclosure into a real, one-level-deep reference bundle and explicit validation for batch operations. The main weakness is token efficiency: version-verification prose and a verbose citation-fetching protocol add time-sensitive detail that the rubric says belongs in a reference or deprecated section.

Suggestions

Move the "Verified target" paragraph's version/date detail (0.13.0 release date, local check stack) into references/review.md and keep only the install pin and a one-line pointer in the body, trimming duplicated requirement statements already in the frontmatter compatibility field.

Compress the "Citing Scientific Agent Skills" section to the citation block plus one line on fetching the arXiv record; the multi-URL fetch-and-verify instructions consume many tokens for a rarely needed action.

Add a short ordered end-to-end sequence (load → validate/standardize → compute → analyze) in the body referencing the three pipelines, so the workflow is explicit in SKILL.md itself rather than only via the reference table.

DimensionReasoningScore

Conciseness

The bulk (parallelization table, best practices, error handling) is tight and assumes competence, but the "Verified target" paragraph inlines time-sensitive version/date detail ("datamol 0.13.0, released September 9, 2026", "RDKit 2026.03.6") that duplicates the frontmatter compatibility field and belongs in references/review.md, and the citation section spends many lines on arXiv-fetching instructions. Not 2: no pedagogical explanation of concepts Claude already knows; not 4: per the rubric, unpinned date/version prose is more than a minor trim.

3 / 5

Actionability

Copy-paste ready code throughout: the pinned install command, dm.standardize_mol(mol, disconnect_metals=True, normalize=True, reionize=True), the None-check rejection pattern, dm.parallelized(dm.to_mol, smiles_list, n_jobs=-1, progress=True), dm.read_sdf("s3://bucket/compounds.sdf", as_df=True, mol_column="mol"), and a complete fp_options dict. Placeholder variables are explicitly justified ("Illustrative model template: supply aligned train_mols, y_target, and held-out test_mols"), satisfying the pseudocode exception. Not 4: common cases are covered end-to-end with real function signatures and parameters.

5 / 5

Workflow Clarity

Batch operations do have explicit validation checkpoints (None checks with "retain the source row in the rejection log", the safe_to_mol try/except retaining failures, scaffold-split-before-fitting), so the batch cap at 3 does not apply. Not 3: validation and failure-retention loops are written out explicitly; not 5: the body presents a topic table plus numbered best practices rather than an ordered end-to-end sequence, and the full pipelines and recovery loops are delegated to workflow_patterns.md.

4 / 5

Progressive Disclosure

The body is a genuine overview: a 10-row table maps workflow areas to references/core_workflows.md, six API reference files are each described with a one-line scope, three pipelines are pointed to in workflow_patterns.md, and all nine referenced paths exist in the bundle. References cross-link only among siblings (e.g., core_workflows.md → io_module.md), staying one level deep. Not 4: navigation is explicit and complete, and no bulk API content is inlined that belongs in a reference file.

5 / 5

Total

17

/

20

Passed

Description

92%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.

A strong description: concrete and comprehensive capability list, explicit use-when guidance with a clear delegation boundary to direct RDKit use, in third-person voice. The only gap is keyword breadth — no file extensions (.sdf) or synonyms like "cheminformatics" that a user might naturally say.

DimensionReasoningScore

Specificity

Lists multiple specific concrete actions ("SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, parallel processing") with comprehensive coverage of the library surface, and even states the return type ("Returns native rdkit.Chem.Mol objects"). Not 4: coverage spans the full capability set with named operations and no vague filler; the voice is third person so no penalty applies.

5 / 5

Completeness

Explicitly answers both what ("Pythonic wrapper around RDKit with simplified interface and sensible defaults" plus the enumerated operations) and when ("Preferred for standard drug discovery including SMILES parsing, standardization, descriptors...") with concrete trigger operations, and adds a boundary clause ("For advanced control or custom parameters, use rdkit directly"). Not 4: the when-guidance is explicit and concrete rather than merely present-but-vague, so the missing-'Use when' cap does not apply.

5 / 5

Trigger Term Quality

Natural terms users would say are present ("SMILES parsing", "fingerprints", "clustering", "descriptors", "drug discovery", "RDKit"), giving good keyword coverage. Not 5: the anchor requires comprehensive coverage including synonyms and file extensions, and this lacks extensions like ".sdf"/".smi" and common synonyms such as "cheminformatics" or "molecules".

4 / 5

Distinctiveness Conflict Risk

Clear niche (Pythonic RDKit wrapper for standard drug discovery) with distinct triggers, and it explicitly disambiguates from the nearest neighbor ("For advanced control or custom parameters, use rdkit directly"), minimizing wrong-skill triggering. Not 4: the boundary clause removes even the minor overlap risk with a sibling RDKit skill.

5 / 5

Total

19

/

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

K-Dense-AI/scientific-agent-skills

Path

skills/datamol/SKILL.md

Reviewed

Table of Contents

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