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
Tag: cheminformatics
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
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
Whilst shape-based complementarity between a ligand and the protein active site are critical for high affinity binding there are very few high performance methods. This
This is the first version following transition of the codebase to GitHub, https://github.com/IUPAC-InChI/InChI/releases The change log is available here https://github.com/IUPAC-InChI/InChI/blob/v1.07-beta.3/INCHI-1-DOC/CHANGELOG.md Note they are proposing a
The Chemical Structure Association (CSA) Trust is an internationally recognized organization established to promote the critical importance of chemical information to advances in chemical research.