pyphyschemtools: A Python toolbox for physical chemistry and cheminformatics

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Authors

Quentin Jéré · Centre National de la Recherche Scientifique

Lorris Toucouère · Centre National de la Recherche Scientifique

Romuald Poteau · Centre National de la Recherche Scientifique

Abstract

pyphyschemtools provides a unified Python ecosystem for physical chemistry research and education. It acts as an "API of APIs" for computational workflows (VASP, Gaussian, LOBSTER), microkinetics simulations (KORD), 3D visualization, cheminformatics tools, and other topics.

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Publication Details

Published in: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.18644729

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pyphyschemtools: A Python toolbox for physical chemistry and cheminformatics

Authors

Abstract

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Publication Details