R is nowadays probably the most powerful tool for calculations of all kinds. There are plenty of modules available for work with molecular data. Those will be introduced during the course.

A small utility for parsing PDB files into useable JSON

This is the data repository for the Astrochemistry Low-energy electron Cross-Section (ALeCS) database. This database presents electron-impact cross sections and molecular data relevant for electron ionization processes.

Multimodal Integration with Modality-agnostic Autoencoders - Developed by LMIB @ KU Leuven

Supplementary material for the paper The Visual Story of Data Storage: From Storage Properties to User Interfaces, by Aleksandar Anžel, Dominik Heider, and Georges Hattab

CSV templates for preparing molecular data submission via GFBio

Fortran code to investigate the Thermodynamics of PAH stepwise-hydrogenation reaction

⌬ Predictive Modeling of Pharmacological Classifications | Using ML to identify Structure-Activity-Relationships (QSAR)

A Python package for diagnostic assessment of data consistency in molecular datasets