A Jupyter Notebook collection covering all aspects of digital chemistry. I use this in my classes at Humboldt-University Berlin. Most of them run directly in Google Colab, some on local machine due to installed software packages required (like psi4).
- reduced to te max
- no long text
- avoid math explanations (focus on chemistry)
[1] Labinformatics
[2] Cheminformatics
[3] Computational chemistry (folder QM_MD_MM)
[4] Robotics
[5] Data Science
[6] AI in chemistry
- QM_MD_MM
- robotics
- analytics
- organic