DrugCentral Query Skill
Search local DrugCentral flat files by any entity. Auto-detects query type:
| Input Pattern | Detected As | Match Logic |
|---|---|---|
860 (numeric) | DrugCentral ID | exact on ID |
50-78-2 (NNN-NN-N) | CAS Number | exact on CAS_RN |
BSYNRYMUTXBXSQ or full key | InChIKey (prefix or full) | prefix match on InChIKey |
| anything else | free text | substring on INN (drug name) |
Data
Download from https://drugcentral.org/download:
| File | Description | Required |
|---|---|---|
structures.smiles.tsv | SMILES, InChI, InChIKey, ID, INN, CAS_RN | Yes |
drug.target.interaction.tsv | Drug-target interaction profiles (gene, action, potency) | Recommended |
FDA+EMA+PMDA_Approved.csv | Approval status (ID, drug_name) | Optional |
Place files in DATA_DIR (default: resources_metadata/drug_knowledgebase/DrugCentral, or set env DRUGCENTRAL_DIR).
API
| Function | Input | Returns |
|---|---|---|
search(entity) | single entity string | dict with structures, targets, approved |
search_batch(entities) | list or comma-separated string | dict[str, dict] |
summarize(result, entity) | search result dict + label | compact text |
to_json(result) | search result dict | JSON string |
Key Fields
structures: ID, INN (drug name), CAS_RN, SMILES, InChI, InChIKey
targets (from DTI file): GENE, TARGET_NAME, TARGET_CLASS, ACTION_TYPE, ACT_VALUE, ACT_TYPE, ACT_UNIT, ACCESSION (UniProt), TDL, ORGANISM
approved: id, name, approved (bool)
Usage
pythonfrom 18_DrugCentral import search, search_batch, summarize, to_json # Single query — drug name result = search("aspirin") print(summarize(result)) # Single query — DrugCentral ID result = search("860") print(summarize(result)) # Single query — CAS number result = search("50-78-2") print(summarize(result)) # Batch query results = search_batch(["metformin", "ibuprofen", "50-78-2"]) for entity, res in results.items(): print(summarize(res, entity)) # JSON export print(to_json(result))
See if __name__ == "__main__" block in 18_DrugCentral.py for runnable examples covering: drug name, DrugCentral ID, CAS number, InChIKey prefix, batch search, and JSON output.
Source
- DrugCentral: https://drugcentral.org/
- Paper: Avram et al., Nucleic Acids Research 2023, 51(D1):D1276–D1287. DOI: 10.1093/nar/gkac1085
- License: CC BY-NC 4.0 (non-commercial)
