pubchem-database

Query PubChem via PUG-REST API/PubChemPy (110M+ compounds). Search by name/CID/SMILES, retrieve properties, similarity/substructure searches, bioactivity, for cheminformatics.

1.47x

Quality

75%

Does it follow best practices?

Impact

84%

1.47x

Average score across 3 eval scenarios

Securityby

Advisory

Suggest reviewing before use

Optimize this skill with Tessl

npx tessl skill review --optimize ./scientific-skills/pubchem-database/SKILL.md

Evaluation results

96%

42%

NSAID Compound Profiling for Oral Formulation Feasibility

Batch compound property retrieval with drug-likeness screening

Criteria

Without context

With context

Uses PubChemPy

100%

uv pip install

100%

Batch property retrieval

100%

Request delays

100%

CID reuse

50%

Pandas DataFrame output

100%

Error handling

40%

100%

Safe property access

50%

100%

Lipinski MW criterion

100%

Lipinski LogP criterion

100%

Lipinski HBD criterion

100%

Lipinski HBA criterion

100%

66%

Lead Compound Expansion for Kinase Inhibitor Program

Similarity search for lead compound optimization

Criteria

Without context

With context

Uses PubChemPy similarity

100%

Threshold parameter

100%

MaxRecords parameter

100%

uv pip install

25%

CID for property lookup

80%

60%

Request delays

Error handling

20%

SMILES for query

100%

Properties of similar compounds

100%

Results output file

100%

Safe property access

92%

30%

Compound Bioactivity and Pharmacology Profile for Regulatory Dossier

Bioactivity data retrieval and compound annotation

Criteria

Without context

With context

Uses bioactivity_query.py

100%

PUG-View API usage

100%

Request delays present

50%

100%

uv pip install

CID-based lookups

100%

Error handling

100%

Assaysummary endpoint

100%

PubChemPy for initial lookup

100%

Annotation section filter

100%

Results written to file

100%

Repository: K-Dense-AI/claude-scientific-skills
Commit: 71add64

Evaluated: 27 days ago
Agent: Claude Code
Model: Claude Sonnet 4.6

Table of Contents

NSAID Compound Profiling for Oral Formulation Feasibility Lead Compound Expansion for Kinase Inhibitor Program Compound Bioactivity and Pharmacology Profile for Regulatory Dossier

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