chembl
Query the ChEMBL database web services for measured bioactivity data, compound records and calculated properties, targets, assays, mechanisms of action, drug indications and warnings. Use this skill to build curated SAR or QSAR datasets for a target, look compounds up by SMILES, InChIKey, name, or ChEMBL id, run similarity and substructure searches, and check what chemistry is already known against a protein. Also trigger when a query mentions ChEMBL ids (CHEMBL...), pChEMBL values, IC50/Ki/Kd/EC50 retrieval, assay confidence scores, or ebi.ac.uk/chembl.
- Version
- 1.0
- License
- MIT
- Compatibility
- Requires Python 3.10+ and outbound HTTPS access to www.ebi.ac.uk. The bundled scripts use only the Python standard library and need no API key. ChEMBL data is CC BY-SA 3.0; bulk analyses beyond ~100k activities should use the FTP database dump rather than the API.
Pinned to revision f67572246d9b, so it is the text this page describes rather than whatever the author pushed since.
Pre-approved tools experimental
Experimental field. Support varies between clients, so this list is what the author declared, not what your client will enforce.
- Read
- Write
- Edit
- Bash
Files
- skills/chembl/SKILL.md
- skills/chembl/references/api-reference.md
- skills/chembl/references/data-curation.md
- skills/chembl/references/entity-fields.md
- skills/chembl/scripts/_common.py
- skills/chembl/scripts/chembl_query.py
- skills/chembl/scripts/compound_lookup.py
- skills/chembl/scripts/target_activities.py
Every link opens the file at its source, pinned to the revision this page describes.