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,
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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
When making selections from large datasets it is worth mentioning that as datasets get larger a simple random selection is often the best (and quickest)
A recent paper described Boltz-1: Democratizing Biomolecular Interaction Modeling https://www.biorxiv.org/content/10.1101/2024.11.19.624167v2 Boltz-1, an open-source deep learning model incorporating innovations in model architecture, speed optimization, and data processing
Just got this email On Tue, Jul 8, 2025, 10:13 PM Jan Labanowski jasienku|a|gmail.com <owner-chemistry..ccl.net> wrote: Dear CCL Subscribers, CCL Closure With some melancholic feelings I need
The Royal Society of Chemistry provide a variety of grants and perhaps one of the most useful are the Researcher Development and Travel Grant. Designed