Jimmy 🇩🇰 🇨🇭
@jimmykromann.bsky.social
Data Scientist in Pharma. I want to read and post about Cheminformatics, Quantum Chemistry, and Machine Learning.
https://github.com/charnley
https://github.com/charnley
I was asked to improve my documentation for my rmsd Python package, which sent me down a rabbit hole. I ended up finding an improvement to the way the package is doing Inertia alignment of the molecule and finding pretty ways in matplotlib to illustrate the concepts github.com/charnley/rmsd #chemsky
January 9, 2025 at 12:34 PM
I was asked to improve my documentation for my rmsd Python package, which sent me down a rabbit hole. I ended up finding an improvement to the way the package is doing Inertia alignment of the molecule and finding pretty ways in matplotlib to illustrate the concepts github.com/charnley/rmsd #chemsky