The 2024.09.1 version of the RDKit was released on the 27th of September and is available via condo-forge (https://anaconda.org/conda-forge/rdkit). Some info on what is new
Tag: rdkit
Clustering is an invaluable cheminformatics technique for subdividing a typically large compound collection into small groups of similar compounds. One of the advantages is that
The publication describing lwreg is now available. Here, we present lwreg, a lightweight, yet flexible chemical registration system supporting the capture of both two-dimensional molecular
I first mentioned this utility back in March and I’ve been using it since then and I have to say I find it invaluable. Clipboard-to-SMILES-Converter
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
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
Registration for the 2024 RDKit UGM, being held from 11-13 September at the ETH in Zurich, Switzerland, is now open. https://www.eventbrite.com/e/13th-rdkit-ugm-2024-tickets-860637719587 The UGM will be
This is very cool. Clipboard-to-SMILES Converter (C2SC), is a macOS application that directly converts molecular structures from the clipboard. The app focuses on seamlessly converting