glsalierno/pubchem-toxinfo-cas-retriever: PubChem ToxInfo CAS Retriever v1.0.0
Abstract
Overview Initial release of the asynchronous Python script to retrieve toxicological information, IUPAC names, SMILES, synonyms, and literature references from PubChem using CAS numbers. Exports to JSON and Excel. Key Features Async fetching for efficiency. Batch CAS input support. Comprehensive tox and chem data output. Usage Run: python script.py --cas-list cas_numbers.txt --output results.json. Dependencies: asyncio, requests, pandas (add to requirements.txt if needed). For citation: Archived on Zenodo. DOI: [Insert Zenodo DOI after publishing]. Last updated Sep 1, 2025—ideal for toxicity studies!
Fields of Study & Subjects
Computational Drug Discovery Methods
Environmental Toxicology and Ecotoxicology
Chemical Safety and Risk Management
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 3 February 2026