mcs07.bsky.social
Matt Swain
@mcs07.bsky.social
1.1K followers 330 following 4 posts
Software and cheminformatics for drug discovery. Working at D. E. Shaw Research.
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mcs07.bsky.social
Matt Swain @mcs07.bsky.social · 29d
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
GitHub - mcs07/PubChemPy: Python wrapper for the PubChem PUG REST API.
Python wrapper for the PubChem PUG REST API. Contribute to mcs07/PubChemPy development by creating an account on GitHub.
github.com
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mcs07.bsky.social
Matt Swain @mcs07.bsky.social · 29d
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
GitHub - mcs07/PubChemPy: Python wrapper for the PubChem PUG REST API.
Python wrapper for the PubChem PUG REST API. Contribute to mcs07/PubChemPy development by creating an account on GitHub.
github.com
1 5 20
mcs07.bsky.social
Matt Swain @mcs07.bsky.social · Jul 24
I think Nextmove Sugar & Splice can do this (commercial) www.nextmovesoftware.com/sugarnsplice...
NextMove Software | Sugar & Splice
www.nextmovesoftware.com
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Reposted by Matt Swain
ebi.embl.org
EMBL-EBI @ebi.embl.org · Apr 30
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...
Welcome: Noel O’Boyle
EMBL-EBI’s new Chemical Biology Resources Team Leader aims to encourage community engagement and explore AI-driven approaches.
www.ebi.ac.uk
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mcs07.bsky.social
Matt Swain @mcs07.bsky.social · Apr 18
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.
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mcs07.bsky.social
Matt Swain @mcs07.bsky.social · Mar 1
Uh oh. Looks like this includes PubChem and the Chemical Identifier Resolver too…
Reposted by Matt Swain
greglandrum.bsky.social
Greg Landrum @greglandrum.bsky.social · Dec 3
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
Introducing Synthon Searching – RDKit blog
Searching unreasonably large chemical spaces in reasonable amounts of time.
greglandrum.github.io
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