Finally released a new version of PubChemPy with lots of much-needed fixes. Only took me 8 years (!) to get around to it 😅 - thanks to everyone who filed bug reports and contributed PRs. github.com/mcs07/PubChe... #chemsky #cheminformatics
I think Nextmove Sugar & Splice can do this (commercial) www.nextmovesoftware.com/sugarnsplice...
Welcome, Noel O’Boyle!
Joining as EMBL-EBI’s new Chemical Resources Team Leader, Noel brings with him a background in chemistry, programming, & data-driven drug discovery 💊
Find out more:
www.ebi.ac.uk/about/news/p...
This is great! I have been meaning to put together something like this for a while. It would be really nice to wrap this up in a web UI with molecule sketcher and live updates as you sketch.
Uh oh. Looks like this includes PubChem and the Chemical Identifier Resolver too…
There's a new #RDKit blog post introducing some new functionality that I'm really excited about: doing efficient substructure and similarity searches in very large chemical libraries:
greglandrum.github.io/rdkit-blog/p...
#ChemSky
