Processing of the MassSpecGym Library

Unsupervised Substructure Discovery using Topic Modelling with Automated Annotation.

🙈 Volkswagen detects when your tests are being run in a CI server, and makes them pass.

add-on to plotly which show molecule images on mouseover!

Interactive didactic simulation of a Hopfield network, a type of neural network that models associative memory.

User documentation and tutorial material for matchms

MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)

Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity

Hands-on Introduction to Data Science with Python

A technical explainer by @kognise of how your computer runs programs, from start to finish.