The latest (6th) Cache challenge has been released. The target is SETDB1 Participants are asked to find molecules occupying one or multiple subcavities of the
Tag: cheminformatics
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
The next Cambridge Cheminformatics Meeting – on 8 May 2024, 4pm UK time; Hybrid, at the CCDC and on Zoom! Full details are on the
This looks very useful for anyone having to process multiple molecules, I particularly like the error processing! The open-source package scikit-learn provides various machine learning
tmap is a very fast visualisation library for large, high-dimensional data sets. It was published in 2020 DOI and the code is available on GitHub
I’m sometimes asked for a tool to compare the similarity of a list of molecules with every other molecule in the list. I suspect there
Project Jupyter is the winner of the White House OSTP “Technical Advancement to Enable Open Science” category. Open science relies on technical advancements and infrastructures
This is a feature update (v10.0) to the ChemDoodle Web Components library. Additions
The latest Rowan newsletter highlights security. https://rowansci.substack.com/p/taking-security-seriously In particular, they have improved the internal security to protect data in submitted jobs. You can read more
A couple of months ago I published a post describing Rowan a web native quantum chemistry package. I just noticed there is an update that