ishgits/pubchem-gaussian-pipeline: v1.1 – Initial Release

Zenodo (CERN European Organization for Nuclear Research) 2026 Open access

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Authors: Ishaan Madan
DOI: 10.5281/zenodo.18894723
Cited by: 0

Abstract

Automatically generate Gaussian .com input files and SLURM submission scripts from molecule names. Handles PubChem lookup, 3D structure retrieval, SDF→XYZ conversion (Open Babel), and opt+freq input formatting — no manual structure building required.

Fields of Study & Subjects

Advanced Chemical Physics Studies Computational Drug Discovery Methods Scientific Computing and Data Management

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
6 March 2026
Language
EN