Nathan Brown posted an interesting snippet on LinkedIn I vibe-coded a chemistry app last weekend. It started as a curiosity, but it’s turned out to
Category: Science Apps
Finding scientific applications has always been a little hit and miss since there is no “science” category on the iTunes store. To help out I’ve created a database listing applications that I knew about
Another example of vibe-coded chemistry software. We present VIBE-QC, a general-purpose open-source electronic-structure code for molecules and solids, developed almost entirely through generative-AI-assisted programming (“vibe-coding”)
iChemLabs have just announced a version 8 of ChemDoodle 3D software. This update is free for all ChemDoodle subscriptions, Lifetime and Site licenses. Licenses are
I recently published two Compound Lookup extensions for Safari and Chrome both of which have been downloaded over 100 times. They allow you so select
A reader recently highlighted ChemDraft (https://chemdraft.ai). A lightweight, open-source (Apache-2.0) chemical drawing app for macOS and Windows. It is built around local files and a
Burette is a macOS desktop app and Quick Look extension for molecular previews: Mol* 3D, xyzrender SVG, and RDKit grids. There is a review of
Avogadro is an advanced open source molecular editor and visualization tool. Download and installation instructions are here https://avogadro.cc/install/index.html
In 2020 as a result of lockdown I was asked to help create a course for MRes students as an introduction to computer-aided drug design
I just noticed that the Compound Lookup extensions have been downloaded over 100 times (Safari + Chrome) and I’ve received some positive feedback.. I’m delighted
QupKake predicts micro-pKa values with GFN2-xTB plus graph neural networks. Its README targets Linux. On an Apple Silicon Mac the obvious routes all fail: This