| name | drugcentral-query |
| description | Query the DrugCentral drug pharmacology database. Use whenever the user asks about approved drug structures, drug targets, pharmacological actions, or wants to look up any entity (drug name, DrugCentral ID, CAS number, InChIKey) in DrugCentral.
|
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
from 18_DrugCentral import search, search_batch, summarize, to_json
result = search("aspirin")
print(summarize(result))
result = search("860")
print(summarize(result))
result = search("50-78-2")
print(summarize(result))
results = search_batch(["metformin", "ibuprofen", "50-78-2"])
for entity, res in results.items():
print(summarize(res, entity))
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
