Version 5.0 has just been released, Chemfp is a fast and comprehensive Python package for cheminformatics fingerprints https://chemfp.com/docs/whats_new_in_50.html The main additions to chemfp 5.0 are:
Author: chris
Apple just posted preprint on arxiv describing a new protein structure prediction tool SimpleFold https://arxiv.org/pdf/2509.18480. All code is available on GitHub https://github.com/apple/ml-simplefold including a simple
Given the issues with XQuartz under Tahoe it is not surprising that MOE from Chemical Computing Group does not run. We have learned that MOE will not
A couple of readers have mentioned issues with using XQuartz after upgrading to macOS Tahoe. Looking on GitHub there are a couple issues. https://github.com/XQuartz/XQuartz/issues/446 https://github.com/XQuartz/XQuartz/issues/438
An interesting post from Nvidia. nvMolKit, is a standalone, GPU-accelerated library that delivers 1-4 orders of magnitude of acceleration across five key functions: Morgan Fingerprinting,
An exciting opportunity. Applications are invited for a University Assistant Professor to work in the area of theoretical chemistry, broadly defined, to be taken up
A recent excellent blog post highlighted the use of a KNIME workflow. KNIME https://www.knime.com is a workflow platform that can be used for many cheminformatics
Up to 20,000 graphics processing unit (GPU) hours on the Isambard-AI and Dawn AI Research Resource (AIRR) supercomputers is available per project, to be used
Two free meetings at the start of September. Full details here https://www.c-inf.net and on the 4th September The first event of Michaelmas term with two
The ORCA Python Interface (OPI) is a Python library to create input and parse output of ORCA. It is designed as an open source community effort