Individual skill
pubchem-database-skill
Programmatic access to the PubChem database (via PUG-REST API and PubChemPy) for searching chemical compounds, retrieving physicochemical properties, performing structure similarity/substructure searches, and obtaining bioactivity data.
scientific-skills/Evidence Insight/pubchem-database-skill/SKILL.md
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- bioinformatics Repository topic
- computational-biology Repository topic
- data-analysis Repository topic
- ai Repository topic
- biology Repository topic
- cancer-genomics Repository topic
- data-visualization Repository topic
- differential-expression Repository topic
- genomics Repository topic
- medical Repository topic
- data Derived category
- data-databases Derived category
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> **Source**: [https://github.com/aipoch/medical-research-skills](https://github.com/aipoch/medical-research-skills)
## When to Use
* You need to **search for chemical compounds** by name, CID, SMILES, InChI, or molecular formula.
* You want to **retrieve physicochemical properties** (e.g., molecular weight, LogP, TPSA, H-bond donors/acceptors).
* You need to **perform structure-based searches**, such as similarity or substructure queries.
* You want to **obtain bioactivity data** (e.g., assay summaries, target information) for a given compound.
* You are building an automated cheminformatics or drug discovery workflow that requires **programmatic access to PubChem**.
## Key Features
* **Flexible compound search** by name, CID, SMILES, InChI, or formula.
* **Property retrieval** via PubChem PUG-REST and PubChemPy (e.g., MW, LogP, Canonical SMILES).
* **Structure search**: