glsalierno/name-to-HSPiP_data: Name to HSPiP Data v1.0.0
Abstract
Overview Initial release of scripts to retrieve CAS numbers, IUPAC names, and SMILES from compound names via PubChem API, then compute Hansen Solubility Parameters (HSP) using HSPiP. Features chemical validation. MATLAB-Python integration. Key Features Name-based PubChem search with validation. HSP computation. Cross-language integration. Usage Input names: Run MATLAB function or Python wrapper. Dependencies: MATLAB, pubchempy (Python). For citation: Archived on Zenodo. DOI: [Insert Zenodo DOI after publishing]. Sep 1, 2025 update—enhance your chem workflows!
Fields of Study & Subjects
Computational Drug Discovery Methods
Machine Learning in Materials Science
History and advancements in chemistry
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 3 February 2026