Pythonic Chemistry: The Beginner's Guide to Digital Chemistry

Welcome to the exciting journey where chemistry meets Python! We proudly present the very first course of this kind at the Institute of Chemical Research of Catalonia (ICIQ). Pythonic Chemistry is meticulously crafted for chemists ready to intertwine the elegance of chemical experiments with the dynamic capabilities of Python. Whether it’s automating intricate lab data analysis, crafting cool visualizations or simulating experimental results, we’ve got you covered!

Dive in, and let’s script the next chapter in chemical innovation together!

Table of Content

1. Introduction to Basic Python
2. Intermediate Python
3. Data Analysis in Python
4. Data Visualization in Python
5. Modeling Chemical Systems
6. Machine Learning on Chemical Data
7. Implementing Bures method for Chemical Kinetics

Acknowledgements

The authors thank the Institute of Chemical Research of Catalonia (ICIQ) and the SHARP program and specifically to Prof. Núria López for her support in creating Pythonic Chemistry. The authors also thank the first group of students for their willingness to learn Python and their feedback to improve our course. Finally, the authors also thank Deepnote for help and support to integrate the course to their platform.

License

Pythonic Chemistry course is released under the MIT license.

Citing Pythonic Chemistry

If you ise this codebase in your work, please consider citing:

@article{pythonic_chemistry,
    title = {Pythonic Chemistry: The Beginner's Guide to Digital Chemistry},
    author = {Javier Heras-Domingo and Diego Garay-Ruiz},
    journal = {Journal of Chemical Education},
    year = {2024},
    doi = {https://doi.org/10.1021/acs.jchemed.4c00840},
}