Generation of MedChem-similar Molecules
A recent paper on ChemRxiv https://chemrxiv.org/doi/10.26434/chemrxiv-2025-9c1v6 describes ANNalog a transformer-based sequence-to-sequence generative model trained on pairs of...
macinchem.org/2026/04/17/generation-of...
A few upcoming meetings that may be of interest
Cambridge Cheminformatics Meeting Cambridge Cheminformatics Meeting, 22 April 2026 *** AI Agents for Omics *** Chemical Space Docking for Billion-Sized Libraries...
macinchem.org/2026/04/15/a-few-upcomin...
iNMR updated 7.1.1 released
iNMR is a fantastic app for NMR spectroscopy, it has been around for over 20 years and gets better with every release. It has been compiled for the Apple...
macinchem.org/2026/04/14/inmr-updated-...
I do love all your pictures of May Ball activities.
Cambridge Cheminformatics Network Meeting
Cambridge Cheminformatics Meeting, 22 April 2026 *** AI Agents for Omics *** Chemical Space Docking for Billion-Sized Libraries *** Quantum Chemistry for Protein-Ligand...
mlxmolkit — GPU-accelerated molecular toolkit on Apple Silicon
I've previously written about mlxmolkit in particular for clustering where see a 40-fold improvement in speed. The toolkit has now...
macinchem.org/2026/04/08/mlxmolkit-gpu...
RSC CICAG Chemical Structure Representations Meeting 2026
We do have a lot of different molecular file format, from simple line notations like SMILES to cartesian coordinates (.xyz) to .trexio...
Avogadro 2.0.0 released
Avogadro is a free and open source molecular editor and visualization tool. The new release of Avogadro 2, is a major update, and includes major changes, a revised interface,...
Volumetric rendering of the highest occupied molecular orbital (HOMO) of pentacene. Yellow and blue indicate opposite phases of the wavefunction, with color intensity indicating the magnitude of the wavefunction
Van der Waals molecular surface of coronene, with overlaid electrostatic potential map: red = more negative charge, blue = more positive charge
Rendering of the highest occupied molecular orbital (HOMO) of pyrazine
Rendering of a graphene supercell with solvent-accessible surface (green) indicating a defect site with a hydrogen molecule and overlay of electrostatic potential (blue = more positive, red = more negative)
Visualize molecular orbitals and electron density easily with Avogadro 2.0.
Volumetric rendering of orbitals, plus van der Waals, solvent-accessible and solvent-excluded surfaces for biomolecular work. See the chemistry, not just the atoms.
#compchem #openscience #opensource
Looking at mlxmolkit — GPU-accelerated molecular clustering on Apple Silicon
I've written several posts on the various options for clustering molecules...
macinchem.org/2026/04/03/looking-at-ml...
Could your project make the chemical sciences welcoming to all? It can, and we're here to help.
There is still time to apply for the Inclusion and Diversity Fund.
Apply by 27 April for up to £5,000 to support projects tackling inequality in chemistry: rsc.li/id-fund
#ChemSky
‼️ Don't miss out! Register today: t.ly/MtHVv
Registration end soon!
For any queries, feel free to send us a message.
Programme details, venue details, bursary applications available here: registrations.hg3conferences.co.uk/hg3/frontend...
Registration link registrations.hg3conferences.co.uk/hg3/frontend...
RSC CICAG Chemical Structure Representations Meeting 2026
I've just signed up for the meeting, hope to see you there at Burlington House, London, UK Wednesday 8th April 2026 A one-day conference...
macinchem.org/2026/04/01/rsc-cicag-che...
Mole2D molecule drawing package
Mole2D is a lightweight molecule drawing package written in Python and PyQt6. All code is on GitHub https://github.com/sfmlab/mole2d and it requires RDKit and PyQt6.. PubChem lookup...
macinchem.org/2026/03/31/mole2d-molecu...
RDKit Updated
An update to RDKit has been released 2026_03_1 (Q1 2026). Highlights A significant number of known SMILES canonicalization problems were resolved. It's now possible to provide your own matching...
RSC CICAG Chemical Structure Representations Meeting 2026
Burlington House, London, UK
Wednesday 8th April
registrations.hg3conferences.co.uk/hg3/frontend...
Fabulous line up of speakers.
Uniprot ID to target name and bio activities
Sometimes target identification studies can just turn up a list of Uniprot IDs, whilst there are a number of places you can go to find out more information I...
WWDC26
Apple have announced that WWDC26 will take place on June 8-12, 2026. You can follow on the Apple Developer app, Apple website, and YouTube channel....
✨ #DigitalDiscovery is proud to announce that we are sponsoring a poster prize at RSC CICAG Chemical Structure Representations 2026 on 8 April at Burlington House, London!
👉 Click the following link if you are interested in attending this meeting! registrations.hg3conferences.co.uk/hg3/360/regi...
Running Qwen3.5-397B on a M3 MacBook Pro
A while back Apple published a paper entitled LLM in a flash: Efficient Large Language Model Inference with Limited Memory [DOI] This paper tackles the challenge of...
macinchem.org/2026/03/22/running-qwen3...
RSC CICAG Chemical Structure Representations Meeting 2026
This meeting will be held at Burlington House, London, UK on Wednesday 8th April 2026. A one-day conference on Chemical Structure...
OpenADMET Blind Challenge: Predicting PXR Induction
The next OpenADMET blind challenge focuses on predicting human Pregnane-X Receptor (hPXR) induction. The pregnane X receptor (hPXR) is the major...
OpenFold3-preview
OpenFold3-preview is a biomolecular structure prediction model aiming to be a bitwise reproduction of DeepMind'sAlphaFold3, developed by the AlQuraishi Lab at Columbia University and the OpenFold consortium. This research...
SCORE MLX Distilled CheMeleon molecular fingerprints on Apple Silicon
ChemeleonSMD distills the CheMeleon pretrained Directed Message Passing Neural Network (DMPNN) into a SCORE-style...
macinchem.org/2026/03/14/score-mlx-dis...
RSC CICAG put together a collection in the Distillate newsletter page 78. www.rsccicag.org/index_htm_fi...
PDB reaches a quarter of a million structures
The Protein Data Bank is an invaluable resource for protein structural information. As well as being a resource used by structural biologists, medicinal chemists and...
macinchem.org/2026/03/12/pdb-reaches-a...
mlxmolkit — GPU-accelerated molecular clustering on Apple Silicon
Recently a guest post from NVIDIA described GPU-Accelerated Clustering with nvMolKit that uses CUDA. A recent post no...
macinchem.org/2026/03/11/mlxmolkit-gpu...
⏳3 days to go! Nominations for the 2026 Chemical Science Lectureship in digital chemistry close on 13 March. See rsc.li/chemsci-lectureship26 for details about eligibility and how to nominate. #CompChem #MLChem #AIChem #MachineLearning
