pubchem-database - Query compounds and bioactivity data in PubChem
Query PubChem compounds by identifiers or structures, retrieve properties and annotations, search similarities and substructures, and access bioactivity data.
Tags
Updated: 2026-10-03Capabilities
Typical Inputs
Typical Outputs
What this skill does
- Search chemical compounds
- Retrieve molecular properties
- Perform similarity searches
- Perform substructure searches
- Convert chemical identifiers
- Download structure files
- Generate structure images
- Retrieve compound synonyms
- Access bioactivity data
- Retrieve compound annotations
- Batch process compounds
Inputs
- Compound names
- Compound CIDs
- SMILES strings
- InChI strings
- Molecular formulas
- Property names
- Similarity thresholds
- Substructure patterns
- Bioactivity outcomes
- Assay identifiers
- Target names
- Output filenames
Outputs
- Compound records
- Molecular properties
- Similarity search results
- Substructure search results
- Chemical identifiers
- Structure files
- Structure images
- Compound synonyms
- Bioactivity records
- Compound annotations
- Formatted compound information
- Batch analysis tables
Requirements
- Python environment
- PubChemPy package
- Requests package
- PubChem API access