unitox-query

name	unitox-query
description	Query the UniTox drug toxicity database. Use whenever the user asks about organ-system toxicity ratings for a drug, multi-organ toxicity profiles, or wants to look up any entity (drug name, SMILES, SPL_ID) in UniTox.

UniTox Query Skill

Search UniTox records by any entity. Auto-detects type by pattern:

Input Pattern	Detected As	Match Logic
b2b3be70-17d8-... (UUID)	SPL_ID	exact on SPL_ID
long string with =, [, ], @	SMILES	exact on smiles / all_smiles
anything else	free text	case-insensitive substring on generic_name

API

Function	Input	Returns
load_unitox(path)	TSV path	list[dict] (cached)
search(entity)	single entity string	list[dict]
search_batch(entities)	list of entity strings	dict[str, list[dict]]
summarize(hits, entity)	hits + label	compact ratings-only text
summarize_with_reasoning(hits, entity, systems)	hits + label + organ list	text with truncated reasoning
to_json(hits)	hits	list[dict] (ratings + metadata)
list_drugs()	–	sorted list of all drug names

Toxicity Systems (8 organs)

Each drug has ternary rating (No / Low / High) and binary rating (Yes / No) for:

System key	Organ
cardiotoxicity	Heart
dermatological_toxicity	Skin
hematological	Blood
infertility	Reproductive
liver_toxicity	Liver
ototoxicity	Ear / Hearing
pulmonary_toxicity	Lung
renal_toxicity	Kidney

Usage

See if __name__ == "__main__" block in 28_UniTox.py for runnable examples covering: single drug name search, batch search, JSON output, detailed reasoning for specific organ systems, and total drug count.

Data

• Source: UniTox v1 from Zenodo (https://zenodo.org/records/11627822)
• Paper: https://doi.org/10.1101/2024.06.21.24309315
• Format: CSV or TSV (delimiter auto-detected from header line)
• Columns: generic_name, 8 × (*_reasoning, *_ternary_rating, *_binary_rating), smiles, all_smiles, SPL_ID
• Path: DATA_PATH variable in 28_UniTox.py
• Method: GPT-4o extraction from FDA drug labels; 85–96% clinician concordance