macinchem.bsky.social

Burette Updated 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 Burette here it can...

Avogadro Updated Avogadro is an advanced open source molecular editor and visualization tool. Download and installation instructions are here...

We just released Avogadro 2.1 🎉 Dozens of new features, bug fixes - based on feedback from many of you. Faster orbital rendering, z-matrix editor, polymer builder … 🧪 ⚗️ avogadro.cc/install/ discuss.avogadro.cc/t/avogadro-2-1-0-release/7559 #opensource #openscience #compchem

OpenBind Blind Challenge: Zika virus NS2B-NS3 protease On October 14th the OpenBind Blind Challenge was launched, the target is the Zika virus NS2B-NS3 protease. This challenge focuses on predicting how...

@psdi-uk.bsky.social PSDI News: www.rsccicag.org/index_htm_fi... (pg:44) PSDI have continued to strengthen their support for the UK’s physical sciences community by developing new, high-quality resources with both our core team and funded partners.

📢 Register now: Early bird offer ends 3 March 2027! bit.ly/Computationa... This workshop offers a unique opportunity for delegates to try out a range of software packages for themselves, with expert tuition in different aspects of pre-clinical drug discovery.

An Updated Jupyter Notebook for docking 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 [DOI] that they all...

Icms2yield AI-Predicted Full-Spectrum UV Correction Factors: An Analyte-Standard-Free Framework for Reaction Yield Quantification https://macinchem.org/2026/10/13/icms2yield-ai-predicted-full-spectrum-uv-correction-factors-an-analyte-standard-free-framework-for-reaction-yield-quantification/

Compound Lookup Extensions 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 that such a niche... https://macinchem.org/2026/10/11/compound-lookup-extensions/

Building QupKake on Apple Silicon (macOS arm64) 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: The... https://macinchem.org/2026/10/10/building-qupkake-on-apple-silicon-macos-arm64/

A collection of Python scripts for PyMOL 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...

The latest session in the BMCS Hot Topics online meeting is entitled "AI in Drug Discovery" and has a fantastic lineup of speakers. Registration is open cambridgemedchemconsulting.com/2026/10/09/a...

BMCS New Approaches to Neurodegenerative Diseases cambridgemedchemconsulting.com/2026/10/07/b...

Don't miss the RSC BMCS Hot Topics online symposium on "AI in Drug Discovery"! This half-day conference, running 1300-1700 UTC on November 3, features an excellent line-up of speakers exploring how AI tools can assist in drug discovery, spanning industry and academia. www.rscbmcs.org/events/hotto...

Frontier AI: SME Champions, phase 1 UK registered micro, small or medium sized enterprise (SMEs) can apply for a share of up to £3.1 million to deliver feasibility studies for frontier artificial intelligence, and machine... https://macinchem.org/2026/10/06/frontier-ai-sme-champions-phase-1/

Clustering Clustering is an invaluable cheminformatics technique for subdividing a typically large compound collection into small groups of similar compounds. One of the advantages is that once clustered you can... https://macinchem.org/2026/10/01/clustering/

Google Chrome Extension This a Google Chrome Extension, it allows you so select a drug name in a web page (for example), right-click and from the dropdown menu there is the option...

This a Safari Extension, it allows you so select a drug name in a web page and view the structure macinchem.org/2026/09/29/s...

AlvaSketcher has been updated to include R-group support macinchem.org/2026/09/12/a...

mlxmolkit updated mlxmolkit is a GPU-accelerated molecular toolkit using MLX on Apple Silicon, it is a port of nvMolKit that uses Cuda. It now includes AreaWhat it doesEntry pointConformersDrop-in for RDKit EmbedMolecules:... https://macinchem.org/2026/09/23/mlxmolkit-updated-2/

ChemDoodle Update ChemDoodle 2D has been updated. The main focus is expanded support for inorganic compounds and complexes, including haptic bonds and multi-center attachments, their use in formula and mass calculations,... https://macinchem.org/2026/09/20/chemdoodle-update/

Help! Parton Community Council has 60 days to raise £70k to buy Parton Kirk (resting place of James Clerk Maxwell). They plan to turn it into a visitor centre celebrating our great hero! The other buyers could turn it into long-term storage 😬 Even £5 would help 🙏🧪⚛️ www.justgiving.com/crowdfunding...

AlvaSketcher There a number of chemical drawing packages around that range from lightweight apps for providing structure input to database searches to large fully features packages designed to provide publication...

dock-postprocess This looks very useful. dock-postprocess is an open-source structure-based drug design toolkit for standardizing docking results and carrying them through restrained OpenMM minimization, pose QC, protein-ligand... https://macinchem.org/2026/09/07/dock-postprocess/

Updated Mac mini and Mac Studio Apple have announced new Mac mini and Mac Studio machines. Mac mini has either M5 Pro chip or M6 chip M5 Pro 15‑core CPU with 5 super cores and 10 performance... https://macinchem.org/2026/08/26/updated-mac-mini-and-mac-studio/

Installing the OpenADMET PXR anvil prediction I had a couple of issues installing the PXR model from OpenAMET on my Apple Silicon Mac (https://huggingface.co/openadmet/pxr-chemeleon-baseline) so I thought I'd... https://macinchem.org/2026/08/25/installing-the-openadmet-pxr-anvil-prediction/

mlxmolkit updated mlxmolkit is a GPU-accelerated molecular toolkit on Apple Silicon, it is a port of nvMolKit that uses Cuda. There are now three pipelines Molecular Clustering — Morgan FP → Tanimoto... https://macinchem.org/2026/08/25/mlxmolkit-updated/

Some conferences and meetings that might be of interest. 9th Artificial Intelligence in Chemistry Symposium (https://www.rscbmcs.org/events/aichem9/) Wednesday 2nd – Friday 4th September 2026,... https://macinchem.org/2026/08/23/some-conferences-and-meetings-that-might-be-of-interest/

Is anyone else picking blackberries, seems to be a very good year.

Next generation artificial intelligence (AI): explainable AI Apply for funding for projects focused on speculative and high-risk fundamental research with the potential to deliver high reward and a... https://macinchem.org/2026/08/11/next-generation-artificial-intelligence-ai-explainable-ai/

OpenADMET PXR challenge PyMOL session file The ability to predict ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) properties is critical to accelerating new medicine discovery. In an effort to...

Registrations are open! 📥 Register here: t.ly/7hx55 Abstract Submission is open as well: t.ly/D2wv1 📝 🚨 The deadline for oral abstract submission is Midnight (GMT), Friday 18th September & for the poster presentation abstract submission is Midnight (GMT), Friday 9th October More details out soon!

The latest @openadmet.bsky.social blind challenge: t.ly/k9ye9 🚨 Imp Dates - Launch date: 17th Aug - Submission deadline: 24th Sep - Intermediate leaderboard release: 25th Sep - Challenge closes: 3rd Nov - Webinars, blog, and wrap up after 3rd Nov 📝 Challenge details can be found here: t.ly/k9ye9

Quick Look Doctor In the review of Burette a Quick Look extension for chemical filetypes I wrote:- There are issues with this system, the same file type e.g. .sdf can be opened...

Raymol, Molecular visualisation for Mac, Ipad, iPhone One of the advantages of Apple Silicon is we are starting to see applications that take advantage of the new hardware. Raymol is a free Metal-based...

ProLIF updated ProLIF (Protein-Ligand Interaction Fingerprints) is a tool designed to generate interaction fingerprints for complexes made of ligands, protein, DNA or RNA molecules extracted from molecular dynamics trajectories, docking... https://macinchem.org/2026/07/29/prolif-updated/

The website for RSC CICAG Quantum Computing in Chemistry: Current Capabilities and the Road to Utility at Burlington House, London, UK on 19th November has been updated. Includes links for abstract submission, registration and bursaries. registrations.hg3conferences.co.uk/hg3/frontend...

Review of Burrete How often have you found a structure file on your desktop and wondered what it contained? You could open it in the relevant software application but one of the...

📢 Don't miss your chance to register for the 10th RSC BMCS Fragment-based Drug Discovery Meeting happening from 14-16th September in Cambridge at Churchill College, University of Cambridge! #Fragments2026 ➡️ Find out more and register here! www.rscbmcs.org/even... www.eventsforce.net/...

In the spotlight today we have the Collaborative Drug Discovery - CDD Vault who will be exhibiting at this year's 9th Artificial Intelligence in Chemistry! Make sure to visit their stand! 🖼️ 📅 2nd-4th September 2026 📍 Churchill College, Cambridge, UK To register, please click here 👉 t.ly/AIC26

Charity walk for MS Society In 2020 my wife Mary died from Multiple Sclerosis. Her brother used to regularly do the MS society walks, sadly he died this year so I'm taking over and... https://macinchem.org/2026/07/21/charity-walk-for-ms-society/

RSC CICAG Distillate Now Available The Summer 2026 edition of the CICAG Distillate has been published and can be downloaded from the CICAG website http://www.rsccicag.org/newsletters.htm. This CICAG Distillate... https://macinchem.org/2026/07/17/rsc-cicag-distillate-now-available/

🔖 Logo inclusion in pdf delegate handbook and rolling slides; 📓 Exhibitors promotional page in the pdf delegate handbook; 📧 Logo included in the communication emails to delegates; 🧍 One exhibitor stand staff with access to the technical sessions and Conference dinner (excluding accommodation)

Stacks:- Run classic HyperCard stacks on modern macOS Someone just sent me this link, and it brings back many memories. Anyone else remember HyperCard? https://morphing.cloud/hypercard FEATURES Run... https://macinchem.org/2026/07/13/stacks-run-classic-hypercard-stacks-on-modern-macos/

ChemScribble, hand draw chemical structures There have been a couple of attempts to create an application that allows users to hand draw chemical structures. Some rely on chemical structure recognition to convert...

Claude Science, an AI workbench for scientists, is now available Anthropic have released Claud Science, Claude Science brings fragmented tools that require specific file formats and Jupyter, R... https://macinchem.org/2026/07/01/claude-science-an-ai-workbench-for-scientists-is-now-available/

RSC CICAG Quantum Computing in Chemistry: Current Capabilities and the Road to Utility Registration for the Quantum Computing in Chemistry meeting is now open. It will be...

Looks interesting www.ukri.org/news/ukri-la...

ChemDoodle 2D v12.11 Update Available Version 12.11.0 is a feature update for ChemDoodle 2D. Major features include a function to generate text descriptions of figures, a fully native file chooser, improved MRV file... https://macinchem.org/2026/06/19/chemdoodle-2d-v12-11-update-available/