I’ve collected several (currently 13) of the Jupyter notebooks I put together for teaching Cheminformatics in a Git repo and made them runnable on Google Colab. Hopefully, others will find the notebooks useful for teaching or self-study. github.com/PatWalters/pra…

Turns out I might not have to entirely rewrite mols2grid to make it compatible with JupyterLab! I'll still have to make a custom ipywidget for it, but since it won't directly handle user interaction I'll have a lot less code refactoring to do which is nice

ProLIF (v1.0.0) is now available on both pip and conda! A few goodies come with it as well: multiprocessing (enabled by default), a new interaction (van der Waals contact, not active by default) and the ability to save the fingerprint object. Changelog: github.com/chemosim-lab/P…

Please RT. #compchem We are looking for an experienced #HPC engineer to work on various GPU optimizations of the Tinker-HP software TINKERtools. Please contact me if interested. This position is funded by European Research Council (ERC) (project ERC EMC2) and oriented towards exascale computing

I added 2 new, hopefully useful, notebooks to Practical Cheminformatics Tutorials, Identifying Scaffolds and Free-Wilson Analysis. github.com/PatWalters/pra…

MDAnalysis is hiring a #SoftwareDeveloper to help improve our teaching materials! Flexible contract: 1month FTE, $24/hour, $3,600. info + apply here: bit.ly/3Q0zfJP Deadline Sept 1st #compchem

New mols2grid release, bringing full compatibility with Jupyter Lab as well as notebooks run in VSCode 🎉 It was a pain in the rear to implement and package properly, but definitely worth it! Full changelog: github.com/cbouy/mols2gri…

Playing around with the Midjourney bot to generate my "Erlenmeyer flask wearing prescription glasses" profile pic was... intriguing to say the least! 🤖👨‍🔬

Had such a great time at the #RDKitUGM2022 in Berlin! Finally got to meet everyone in person! What an amazing community 🚀

New mols2grid update v1.1.0 🎅 It includes three predefined callbacks: `info` (see image), `show_3d`, and `external_link`, but also a bugfix for searching text containing dashes (and other characters), and more! Changelog ➡ github.com/cbouy/mols2gri…

⏱ One week left to submit bursary applications for the #mdaUGM2023 before the June 23rd deadline! Abstracts will be accepted until July 7. eventbrite.com/e/mdanalysis-u… Register soon to hear talks from our amazing speakers, including Cédric Bouysset! mdanalysis.org/blog/#ugm-2023… #MD

Just released a Bokeh Visualization Library extension that displays molecular structures on hover interaction from a SMILES string, all done browser side (using RDKit.js or SmilesDrawer). No need to pre-render mols to show them in bokeh plots anymore! github.com/cbouy/bokehmol

Release 2.0.0 of mols2grid is out 🎉 It comes with some major UI improvements made by Deluge Deluxe for IBM Research, a huge thanks to them for the contribution 🙌 The list of changes is available in the release note as always: github.com/cbouy/mols2gri…

Google Summer of Code is a fantastic way to drastically improve your coding skills 🧑‍💻 If you're familiar with molecular dynamics simulations and want to contribute to an open-source project, I'd highly recommend!

Today, we're shipping a series of features that move uv beyond a pip alternative, and into an end-to-end solution for managing Python projects, command-line tools, single-file scripts, and even Python itself. A single, unified tool. Like Cargo, for Python. It's very fast.

We're hiring an OpenMM software scientist to join our team to work on community driven software projects! The position is hybrid- and remote-eligible. careersearch.stanford.edu/jobs/software-… Please RT and help spread the word!