Simon Bray

Research software engineer / computational chemist at Gain Therapeutics.

[Dr. Anup Kumar @musafirtweetsz]

New paper: Accessible infrastructure for artificial intelligence using a Docker-based JupyterLab in Galaxy #usegalaxy
https://t.co/tVIuXdhA35

[Simon Bray @SimonBray18]

It took almost 4 years since the defence, but finally my master's thesis has appeared in article form. :)

Thanks Steffen for providing a great project and supervision, and to Victor for extending the work to the trypsin-benzamidine system!

[Sanjay Kumar Srikakulam @SanjaySrikakul]

Job alert: Galaxy EU @UniFreiburg has open positions for DevOps Engineers.

https://t.co/qwWdwPW3d1

#DevOps #Germany #freiburg #Bioinformatics #usegalaxy #galaxyproject #opensource

[Simon Bray @SimonBray18]

My master's thesis in preprint form - we present some methods for identifying and classifying pathways in ensembles of non-equilibrium ligand unbinding simulations. Thanks @Herr_Flow and @MolDynFR for providing the cool project and supervision! 😀

[Johannes Köster (@johanneskoester.bsky.social) @johanneskoester]

Hey #bioconda users: if you experience cases where apparently a wrong dependency is selected by conda or mamba (maybe because of insufficient constraints on the version of the dependency), please file an issue here https://t.co/x4bgLfaTxb and add the label "update-pinnings"

[Simon Bray @SimonBray18]

Our latest paper demonstrating how @galaxyproject can be used as a workflow management system for docking and free energy calculations is out!

Thanks to Tim, @rachaelskyner and @FrankvonDelft for the collaboration 😀

[Journal of Cheminformatics @jcheminf]

Another article for our Special Collection on Data Analysis is published: "Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease" https://t.co/Ug2wRDxQC3

[Rachael Skyner @rachaelskyner]

Another nice piece of work coming from the Mpro data @XChem_DLS @covid_moonshot through a collaboration with @galaxyproject @bjoerngruening @FrankvonDelft https://t.co/lUKqhhPfOT

[Jaime R. @jaime_rgp]

Honored to share some of the key figures that show the raw scale that @condaforge deals with daily.

Look at those numbers! Oh, and happy birthday! 🎂

[Jaime R. @jaime_rgp]

Heyyyyy! It's finally out!

Share it, try it out and give us feedback! ❤️

[Björn Grüning @bjoerngruening]

On the #European #usegalaxy server you will find more than 2700 tools that everyone can use. All of them are unit-tested and have been developed with this Galaxy #SDK - planemo! Thanks to @jmchilton @SimonBray18 and all others!

[Galaxy Project @galaxyproject]

for designing, testing and executing #usealaxy tools, workflows and training material

[Pranavathiyani G @pranavathiyani]

#AlphaFold2 now available in @galaxyproject @GalaxyAustralia @AusBiocommons #Protein3D
https://t.co/eJMulxTm55

[Aurélien F. A. Moumbock @FMoumbock]

@JCIM_ACS @JianyuLi8 ePharmaLib target prediction of bioactive compounds can now be performed within the Galaxy platform, from a web browser without requiring any programming experience.
https://t.co/ZS4DI6WMhX
#UseGalaxy @SimonBray18 @JianyuLi8

[Björn Grüning @bjoerngruening]

Is today black-Thursday? Really? Awesome!

Thanks to @SirYoplait @mariusvdbeek and @NicolaSoranzo the #usegalaxy codebase is not #Python black formatted.

https://t.co/44YL1EU133

If you need help to rebase your branch, please ping us!

[Björn Grüning @bjoerngruening]

We have an open #DevOps position in the European #usegalaxy team.
Do you enjoy challenges like distributed global compute, millions of jobs by thousands of users every month, and working with other
Galaxy admins worldwide? Drop me a DM :)

@UniFreiburg #jobs #hiring

[Conda Forge @condaforge]

Want to help conda-forge but don't know where to start? Check our status page and look for the packages that errored out:
https://t.co/6pLmbVgY3Y

Most of the time the fix it is just a simple PR away :-)

[Jeremy Goecks @jgoecks]

A short thread on scripting and automating computational workflows in @galaxyproject courtesy of this fantastic @gxytraining tutorial 🧵 1/6

https://t.co/tbQAVVuF7Z

[Conda Forge @condaforge]

@condaforge will now use #mamba by default when building packages. Expect all your builds to be 3-4 minutes faster!

Huge props to @wuoulf and @QuantStack for making this possible!

[Omer Alkhnbashi @amri2k]

We're delighted to share our new work on CRISPR-Cas. CRISPRloci: comprehensive and accurate annotation of CRISPR–Cas systems https://t.co/3wooFOCrqP

[Simon Bray @SimonBray18]

This was a really nice project from Erik, have a look at some of the code he wrote here: https://t.co/vqLALzNH4p