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).

Design priciples

• reduced to te max
• no long text
• avoid math explanations (focus on chemistry)

Content (Digital chemistry)

[1] Labinformatics

[2] Cheminformatics

[3] Computational chemistry (folder QM_MD_MM)

[4] Robotics

[5] Data Science

[6] AI in chemistry

Folders

• QM_MD_MM
• robotics
• analytics
• organic