chembl-database - Query ChEMBL bioactive molecules database
Programmatically query ChEMBL database for compounds, targets, bioactivity data, and drug information
Tags
Updated: 2026-06-30Capabilities
Typical Inputs
Typical Outputs
What this skill does
- retrieve molecule
- search molecules
- filter molecules
- retrieve target
- search targets
- query activities
- get activities
- retrieve drug
- get mechanisms
- query indications
- find similar compounds
- search substructures
Inputs
- ChEMBL ID
- compound name
- molecular properties
- target ID
- target name
- target type
- bioactivity type
- activity value
- activity units
- SMILES string
- similarity threshold
Outputs
- molecule details
- target details
- activity records
- drug details
- mechanism details
- indication details
- similar compounds
- matching substructures
- filtered molecules
- filtered targets
Requirements
- Python 3.x
- chembl_webresource_client library
- internet connection