Sam Ireland


These are some of the projects I work on.

Web Projects


As part of my rotation in Prof. Bonnie Wallace's lab, I started working on CDtool - a web app for processing circular dichroism software. It's intended to be a replacement for an existing desktop application, and is still under active development.


Vote for the best pet in the world so we can finally settle this.


A time tracking app I started in 2018, that lets you log time spent on projects. I have big plans for this one.


My PhD focuses on zinc binding sites, and as part of that I've created an automatically generated database of zinc binding sites called ZincBind. It's still being actively worked on, but the full database is there, and the binding sites can be displayed graphically in 3D.

Python Projects


atomium is my molecular modelling library - one of my oldest projects and definitely the most advanced in terms of its feature set and stability. It underpins a few other bio-projects I have at the moment, and is certainly one of the libraries I am most proud of.

It lets you open and save to .pdb and .xyz files, manipulate the structures inside, and extract useful information from them.


fuzz is a very basic library for handling uncertainty in measurements. It lets you represent quantities like '5 +/- 0.1' and abstracts away all the uncertainty combination and consistency calculations.


inferi is a data science and general stats/probability library. Python has numPy and Pandas for such things, but you really learn so much more by creating your own implementation of these things. Plus inferi is pure-Python.

Development is ongoing.


I thought the best way to understand linear algebra would be to code my own implementation of it - and points is my ongoing attempt at doing that. It doesn't have any features that numPy doesn't have, but I've found the process of building points extremely useful. It also has a pretty nice API...

Other Projects


Since early 2016 I've been learning to play the piano. I'd never really attempted to learn a musical instrument before but had always wanted to. Progress is slow but steady, and I'm enjoying it quite a lot.