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
Category: Macinchem Blog
The blog for the website
I’m seeing an increasing number of useful utilities being developed using AI coding tools NISPO NISPO is an open-source, RDKit-based Python package for generating IUPAC
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
On October 14th the OpenBind Blind Challenge was launched, the target is the Zika virus NS2B-NS3 protease. This challenge focuses on predicting how small molecules
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
This looks interesting, High-throughput experimentation (HTE) accelerates molecular discovery but struggles to quantify yields without pure analyte standards. The current need to purify standards increases
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
Jeremy Tame recently mentioned a python script to produce clickable Ramachandran plots, code is available on GitHub https://github.com/JezTame/pymol-rama His website also describes several other useful