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molfeat

Featurizes small molecules with Molfeat for QSAR/QSPR, chemical similarity, virtual screening, and molecular ML. Covers ECFP/MACCS fingerprints, RDKit descriptors, pharmacophores, pretrained embeddings, configuration persistence, and molecule-to-label alignment.

67

Quality

84%

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Passed

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SKILL.md
Quality
Evals
Security

Quality

Content

86%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.

An excellent, dense body: executable baseline code, leakage-aware workflow guidance with validation checkpoints, and a clean one-level reference structure. The only weaknesses are inline version/date pins that could be grouped in a compatibility section and the lack of an explicit error-recovery loop in the workflow.

DimensionReasoningScore

Conciseness

The body is lean and assumes competence — every section carries non-obvious, version-specific knowledge (FPVecTransformer's different 2000 default, ECFP radius semantics, ignore_errors call-site placement) with no padding or explanation of known concepts. Minor deduction for inline time-sensitive pins ("Python 3.13.3/macOS Apple Silicon", "RDKit 2026.03.6, PyTorch 2.14.1", "PyTorch 2.2.x, NumPy<2") that are not quarantined in a compat/deprecated section.

4 / 5

Actionability

The ECFP baseline and configuration round-trip snippets are fully executable with asserts; installation commands are copy-paste ready; the representation-selection table gives concrete constructor calls per need. The pretrained-embedding example has its inference call commented out, but the flexibility is explicitly justified ("Illustrative; imports and signatures were checked, but no model weights were downloaded"), which the rubric permits.

5 / 5

Workflow Clarity

The five-step workflow is clearly sequenced with validation checkpoints present for batch featurization — record and align rejected positions, inspect descriptor NaN/Inf ("successful parsing does not guarantee finite features"), asserts in code, and "Revalidate old state after migrating". It falls short of a 5 because there is no explicit fix-and-retry feedback loop for error recovery.

4 / 5

Progressive Disclosure

SKILL.md is a well-sectioned overview with a clearly signaled reference block where each link states its purpose; all four referenced files exist (available_featurizers.md, api_reference.md, examples.md, choosing_a_featurizer.md) and are one level deep, with reference-to-reference links staying at the same level rather than nesting further.

5 / 5

Total

18

/

20

Passed

Description

75%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 specific, well-scoped description with excellent domain keyword coverage and distinct triggers, weakened only by the absence of an explicit 'Use when...' trigger clause and a few missing natural input terms like SMILES.

Suggestions

Add an explicit trigger clause, e.g. "Use when featurizing molecules from SMILES for QSAR modeling, similarity search, or virtual screening."

Mention SMILES (and other input notations) as a keyword, since users most often describe their input that way.

DimensionReasoningScore

Specificity

The description lists multiple specific concrete capabilities — "Featurizes small molecules with Molfeat" plus "ECFP/MACCS fingerprints, RDKit descriptors, pharmacophores, pretrained embeddings, configuration persistence, and molecule-to-label alignment" — giving comprehensive coverage of the featurization space with no generic filler.

5 / 5

Completeness

The 'what' is clear and concrete, but there is no 'Use when...' clause or equivalent explicit trigger guidance; the "for QSAR/QSPR, chemical similarity, virtual screening, and molecular ML" application list only weakly implies when to use the skill. Per the rubric guideline, a missing explicit trigger clause caps completeness at 3.

3 / 5

Trigger Term Quality

Strong natural domain keywords ("QSAR/QSPR", "chemical similarity", "virtual screening", "molecular ML", "ECFP/MACCS", "pretrained embeddings") that users would actually say, but a few common terms like "SMILES" or generic molecule-representation phrasings are missing, matching the 'good keyword coverage; a few natural terms missing' anchor.

4 / 5

Distinctiveness Conflict Risk

"Featurizes small molecules with Molfeat" pins a clear niche (specific library, specific task, specific representation families) with distinct triggers and minimal conflict risk even against adjacent cheminformatics or RDKit skills.

5 / 5

Total

17

/

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/molfeat/SKILL.md

Reviewed

Table of Contents

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