pyphyschemtools: A Python toolbox for physical chemistry and cheminformatics
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2026
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| _version_ | 1866901943596613632 |
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| author | Jéré, Quentin Toucouère, Lorris Poteau, Romuald |
| author_facet | Jéré, Quentin Toucouère, Lorris Poteau, Romuald |
| contents | 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. |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_18644779 |
| institution | Zenodo |
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| publishDate | 2026 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | pyphyschemtools: A Python toolbox for physical chemistry and cheminformatics Jéré, Quentin Toucouère, Lorris Poteau, Romuald Physical Chemistry Cheminformatics 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. |
| title | pyphyschemtools: A Python toolbox for physical chemistry and cheminformatics |
| topic | Physical Chemistry Cheminformatics |
| url | https://doi.org/10.5281/zenodo.18644779 |