glsalierno/cas-to-chem-data: CAS to Chem Data v1.0.0
Abstract
Overview Initial release of PubChem CAS Retrieval Tools: Python scripts to fetch chemical data from PubChem using CAS or names. Supports SMILES, InChI, IUPAC, CAS, and tox data. Batch processing via TXT files or args, with delays to avoid rate limits. Key Features Versatile CAS/name queries. Tox and structural data. Rate-limit compliant. Usage Batch: python fetch_chem_data.py --input cas.txt --output data.csv. Dependencies: requests. For citation: Archived on Zenodo. DOI: [Insert Zenodo DOI after publishing]. Aug 12, 2025 update—streamline your PubChem access!
Fields of Study & Subjects
Computational Drug Discovery Methods
History and advancements in chemistry
Research Data Management Practices
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 3 February 2026