In recent days, programming has become the most popular and interesting subject among our youth. Programming languages that are relatively easy to learn for chemists were reviewed, and the relationship between programming and chemistry was studied. For this reason, in order to create a connection between disciplines, we created a GUI program based on chemical calculations in the Python programming language and provided detailed information about its capabilities. When writing this program, a programming environment that is considered somewhat convenient for writing codes was chosen, and the codes were written in this programming environment. The results obtained were compared with previous results. Through this article, we have shown that we need to be able to find solutions to many problems in chemistry through programming and that we need to study all sciences in more depth. We have shown that the created program can be used not only in educational processes and in laboratory enterprises, but also in a number of its achievements in the article.

Python, Pycharm, PyQt5, GUI window

Ryzhkov, F.V.; Ryzhkova, Y.E.; Elinson, M.N. Python in Chemistry: Physicochemical Tools. Processes 2023, 11, 2897. https:// doi.org/10.3390/pr11102897

Menke, E. J. (2020). Series of Jupyter notebooks using Python for an analytical chemistry course. Journal of Chemical Education, 97(10), 3899–3903. https://doi.org/10.1021/acs.jchemed.9b01131

Lafuente, D., Cohen, B., Fiorini, G., García, A. A., Bringas, M., Morzan, E., & Onna, D. (2021b). A gentle Introduction to Machine Learning for Chemists: an undergraduate workshop using Python notebooks for visualization, data processing, analysis, and modeling. Journal of Chemical Education, 98(9), 2892–2898. https://doi.org/10.1021/acs.jchemed.1c00142

Ayeni, O. M., Migliaro, I., Omary, M. A., & Atkinson, M. B. (2025). SYMmSPEC: an interactive Python tool for predicting IR and RAMAN activity for undergraduate inorganic chemistry. Journal of Chemical Education. https://doi.org/10.1021/acs.jchemed.4c01137

Hutchison, G. R. (2021). Integrating Python into an Undergraduate Mathematics for Chemists Course. In ACS symposium series (pp. 123–134). https://doi.org/10.1021/bk-2021-1387.ch009

Dong, J., Yao, Z., Zhang, L., Luo, F., Lin, Q., Lu, A., Chen, A. F., & Cao, D. (2018). PyBioMed: a python library for various molecular representations of chemicals, proteins and DNAs and their interactions. Journal of Cheminformatics, 10(1). https://doi.org/10.1186/s13321-018-0270-2

Boguslawski, K., Leszczyk, A., Nowak, A., Brzęk, F., Żuchowski, P. S., Kędziera, D., & Tecmer, P. (2021). Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics. Computer Physics Communications, 264, 107933. https://doi.org/10.1016/j.cpc.2021.107933

Harris, C. R., Millman, K. J., Van Der Walt, S. J., Gommers, R., Virtanen, P., Cournapeau, D., ... & Oliphant, T. E. (2020). Array programming with NumPy. Nature, 585(7825), 357-362.

Moore, A. D. (2018). Python GUI Programming with Tkinter: Develop responsive and powerful GUI applications with Tkinter. Packt Publishing Ltd.

Meier, B. (2019). Python GUI Programming Cookbook: Develop functional and responsive user interfaces with tkinter and PyQt5. Packt Publishing Ltd.