Version 12.6.0 is a feature update for ChemDoodle 2D. Included are new features for EPS file output, new keyboard and tool actions familiar to experienced chemists, a new solubility calculator, the ability to organize content by selections of atoms, and more. Full details are here https://ichemlabs.com/news/read?post=cd2d12_6_released ..read more

There have been a number of updates to Rowan largely based on feedback from users. Rowan is a software platform that makes it possible to run high-level quantum chemical calculations through a web interface. There is a an early review here. Now, the folder view is always visible as a sidebar on the left, and you can jump right into submitting a new calculation from any page on the site. Calculations now start running faster, thanks to an improved backend queueing system, and the new molecular editor makes it simple to modify and resubmit structures ..read more

The Amsterdam Modeling Suite 2024 has just been released. The Amsterdam Modeling Suite is used by researchers in all areas of chemistry, materials science, and engineering. The release notes are here . Train custom M3GNet ML potentials with ParAMS Fine-tune the universal M3GNet potential for your chemistry Committee models for uncertainty estimation Simple active learning workflow Set up any MD simulation and reference engine Generate training data and retrain the model on-the-fly AIMNet2: new pre-trained ML model suitable for molecules and ions Non-metallic elements Ver ..read more

There is still time to register for the RSC CICAG Molecular Simulations in Chemistry meeting 14 June 2024 09:30-17:00, Burlington House, London, United Kingdom. You can register here https://www.rsc.org/events/detail/78098/molecular-simulations-for-chemistry There is a great lineup of speakers with time to view posters and network. 9.45 – 10am: Introduction  10 – 10.30am: Victor Guallar, Barcelona Supercomputing Center “Molecular modeling, a second life in drug discovery“ 10.30 – 11am: Silvia Lovera, UCB “Ease into Speed: Accelerating Drug Discovery with MD-based Metho ..read more

When AlphaFold was originally published by Google/Deepmind it was a step change in predicting protein 3D structures and it sparked an upsurge in activity around protein structure prediction leading to AlphaFold2 and including the collaboration with the EBI to produce the AlphaFold Protein Structure Database containing over 200 million entries, covering the human proteome and for the proteomes of 47 other key organisms important in research and global health. Source code was made available on GitHub https://github.com/google-deepmind/alphafold The latest update AlphaFold 3 claims to bring ..read more

As I’ve mentioned before the most popular page on this site is Fortran on a Mac, I’m not a big Fortran user but I do try to add snippets to the page when readers send them to me. Looking at the TIOBE index of programming languages it is not surprising to see Python at the top of the list but rounding out the top 10 we have Fortran. It is easy to see the attraction it is fast, has native mathematical computation support, is stable and mature, can handle very large data sets, and free of charge.  There is of course a learning curve. May-24 May-23 Language Rating Change 1 1 Python 16.33 ..read more

rdEditor is a simple RDKit molecule editor GUI using PySide2. Code is on GitHub https://github.com/EBjerrum/rdeditor?tab=readme-ov-file The paper is on chemrxiv https://chemrxiv.org/engage/chemrxiv/article-details/65e6dcfa9138d23161b2979c ..read more

Whilst everyone is waiting for the WWDC 2024 and the latest plans from Apple to integrate more “AI”. I thought it might be amusing to highlight this video from Apple made in 1987 ..read more

Apple have just released OpenELM, a family of Open-source Efficient Language Models. https://huggingface.co/apple/OpenELM ..read more

 The next Cambridge Cheminformatics Meeting – on 8 May 2024, 4pm UK time; Hybrid, at the CCDC and on Zoom! Full details are on the website http://c-inf.net ..read more