As some may know the Chemical Information and Computer Applications Group (CICAG) produce a twice a year newsletter. The latest version is now available online.
Blog
Pistachio is a reaction dataset and interface providing loading, querying, and analytics of chemical reactions. The reaction data has been obtained from an ELN export,
Cryo-EM structures are sometimes modest resolution which can be an issue for small molecule docking. ChemEM is a software package for docking small molecules into
I know a few folks have been using this, good to see this publication DOI. Chemprop implements the D-MPNN architecture and offers simple, easy, and
We are starting to see papers coming from Apple that highlight their efforts in the machine learning/artificial intelligence area. Recently we have seen MLX a
Scikit-Mol originated during an RDKit hackathon and has gradually evolved into a tool that I looks extremely useful. Scikit-Mol is related to Scikit-learn and molecules,
UCSF ChimeraX version 1.7 has been released! ChimeraX includes user documentation and is free for noncommercial use.Download for Windows, Linux, and MacOS from:https://www.rbvi.ucsf.edu/chimerax/download.html Updates since
An early Christmas present, https://www.openbiosim.org/biosimspace-and-sire-2023-5-0-released/ We are delighted to release BioSimSpace and sire 2023.5.0. New features in sire include optimisations to speed up alchemical free
Cambridge Open Engage is the collaborative platform to upload, share and advance early and open research and a recent post caught my eye. Molecular set