First release: Integrated Terminal + file browser + viewer. Abstracts away the workflows I use. Could be called an IFE? (Integrated File Environment?) I no longer settle with the flaws or slowness of software avail; cost/benefit now supports custom solutions: github.com/David-OConno... #rustlang
David O'Connor
David O'Connor
@david--oconnor.bsky.social
Embedded engineering, computational chemistry, molecular biology. Etc. Past career: weapons systems officer
261 followers185 following203 posts
I set up a website to make it easy to run common structural Bio/ML tools like RFDiffusion, structure prediction, and sequence prediction tools (ESMFold, ProteinMPNN, Chai-1 etc). athanortools.com I'm using this for a specific protein design project and learning journey.
I made a CLI program, Rust and Python lib that makes it easy to install and run bio / drug design tools. (structure pred, seq pred etc): github.com/David-OConno... `pip install bio_tools_app` `bio_tools install boltz2` `bio_tools run boltz2 --version` 🧬🖥️
New Molchanica release. Highlights: - OpenDDE GUI interface for protein structure prediction - Built-in Mol DBs (HMDB; ChEBI) - Misc UI improvements github.com/David-OConno... 🧬🖥️
A shell/terminal application I've been working on. Makes it easy to access commonly-used and recent dirs and commands. Bookmarks, syntax highlighting, practical history and autocomplete, ssh integration. github.com/David-OConno... #rustlang
I just added GROMACS integration to my Molchanica program. It provides a GUI interface to launch GROMACS runs (Or its own MD backend) for arbitrary molecules, then immediately view results. Also works as a general playback tool now, for TRR, XTC, and DCD. 🧬 & 🖥️ www.athanorlab.com/docs
David O'Connor reposted
At about the 35-second mark the officer says "IF YOU FUCKING MOVE I'LL FUCKING TASE YOU," followed immediately by "GET OUT OF THE FUCKING CAR RIGHT NOW." Which contradictory order are you supposed to follow, knowing that either could get you tased? Or worse? bsky.app/profile/petr...
'"YOUR TAX DOLLARS AT WORK"', has a WHOLE new meaning under #Trumpism. 🗽
David O'Connor reposted
David O'Connor reposted
🚨"This is nuts! What the f*ck is going on, this is insane! ICE is just trying to scare people; they tell you it's only immigrants—it's f*cking anybody!" -furious Minneapolis resident tells our @zdroberts.bsky.social after ICE shot a man in the leg tonight. LIVE NOW ⬇️
David O'Connor reposted
This is the second time in three months a DHS agent called a US citizen a "bitch" as he shot her. donmoynihan.substack.com/p/whos-threa...
David O'Connor reposted
David O'Connor reposted
A 6-year-old just lost his mother. A woman was shot in the face in front of her wife. The swift, lockstep attempt to dehumanize and villainize Renee Nicole Good might be the most depraved thing we've seen yet from these ghouls and their supporters. These people are utterly fucking dead inside.
Noem: "People need to stop using their vehicles as weapons ... it's clear that it's being coordinated. People are being trained"
I added initial ORCA integration in bio_files. This makes it easy to integrate quantum chem workflows into applications written in Rust. I'm using it to integrate ORCA's geom opt and MD into software I'm writing. docs.rs/bio_files/la... #RustLang #chemsky #ORCA 🧬🖥️
David O'Connor reposted
My family are useful canaries of what news the public actually sees from astro, and only yesterday did my mum ask me about a study (one article of many linked below) who said they "trained an AI" to simulate the Milky Way. This was NOT AI as how the public sees "AI", and this is disingenuous.
PLEASE this. And also to scientists writing press releases, too - calling something "AI" when it was actually your student spending 12 months fitting and validating a model is disingenuous
Launched a new site for my structural biology tools. And made a new Daedalus release; can infer MD force fields for arbitrary molecules, and better solvent initialization. Fixes for viewing electron density too. 🧬🧪🖥️ www.athanorlab.com
Quanta Magazine is a treasure. It's one of the highest-quality existent journalism sources. Isn't trying to pump metrics, sell products, or trigger emotions. Respects the reader's intelligence. Exemplary of what news should be. www.quantamagazine.org
Updated [lin-alg](github.com/David-OConno...) with 512-bit SIMD support (f64x8, f32x16). Std-compatible floats, Vec3, Vec4, and Quaternion types. Thx to the compiler team for including this in std on v1.89 #RustLang
Released v2.0 of Stm32-HAL. This applies the latest PAC (Thanks stm32-rs team!), which allows better peripheral support, esp for L5, C0, G0, and H5. github.com/David-OConno... #RustLang
Ready to share my Bio Files rust lib. Parses molecule formats, electron density, and now Amber force field parameters. github.com/David-OConno... #RustLang 🧬💻
I published an open-source protein and ligand viewer. Goal: fast and easy-to-use. Long-term: a platform for docking and molecular dynamics. I'm gradually splitting it into standalone libs. Any feedback/desired features appreciated! #RustLang 🧪🧬🖥️ github.com/David-OConno...
David O'Connor reposted
David O'Connor reposted
I updated my vector and quaternion lib with SIMD support. e.g. `Vec3x8`, `Quaternionx8` etc types. Works on stable rust. Uses `f64x4` etc types and syntax similar to `core::simd`, but on stable rust. github.com/David-OConno... #rustlang
David O'Connor reposted
I made this video about action steps you can take to speak up for the NIH 🧪 The comments are nottttt passing the vibe check rn but at least the trolls are driving views: youtube.com/shorts/sLLh4...
I published a Barnes Hut algorithm library in Rust, for fast N-Body simulations: crates.io/crates/barne... #RustLang #Cosmology
I open-sourced my 3D visualization framework. It's an integration of GUI, and WGPU with a simple engine. I use it to make applications that include both a GUI, and 3D graphics, generally for scientific visualizations. github.com/David-OConno... #RustLang
I open-sourced my quadcopter flight-controller firmware: github.com/David-OConno... It supports control radios, OSD, GPS, acro and attitude flight modes. Uses STM32 flight controllers. I released the code as a demo of how to do this in rust. #RustLang
I'd like to share a bio primitives lib I've been working on and using: docs.rs/na_seq/lates.... It has data structures and utilities for nucleotides, amino acids, and related. Open to any and all critique and suggestions! Currently using it in my plasmid editor. #RustLang
I'm building an OSS plasmid editor - PlasCAD: github.com/David-OConno.... Small standalone application; emphasis on performance, ease, and practical workflows. It sets up and QCs primers too. Let me know what you think! I plan to keep adding features. #Genomics #Bioinformatics #MolecularBiology
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