pubchem - Query chemical data from PubChem
Query PubChem for compounds, molecular properties, structure relationships, bioactivity data, annotations, synonyms, and structure files.
Tags
Updated: 2026-10-01Capabilities
Typical Inputs
Typical Outputs
What this skill does
- Search compounds by identifier
- Retrieve molecular properties
- Perform similarity searches
- Perform substructure searches
- Convert chemical formats
- Download structure files
- Generate structure images
- Retrieve compound synonyms
- Query bioactivity data
- Retrieve compound annotations
- Process compound batches
Inputs
- Chemical names
- Compound CIDs
- SMILES strings
- InChI strings
- Molecular formulas
- Search parameters
- Property names
- Bioactivity targets
- Assay identifiers
- Output file paths
Outputs
- Compound search results
- Molecular property records
- Similarity search results
- Substructure search results
- Chemical identifiers
- Synonym lists
- Bioactivity records
- Compound annotations
- Structure files
- Structure images
- Batch analysis results
Requirements
- Python environment
- PubChem network access
- PubChemPy package
- Requests package