Matt Swain
@mcs07.bsky.social
๐ค 1122
๐ฅ 334
๐ 4
Software and cheminformatics for drug discovery. Working at D. E. Shaw Research.
pinned post!
Finally released a new version of PubChemPy with lots of much-needed fixes. Only took me 8 years (!) to get around to it ๐ - thanks to everyone who filed bug reports and contributed PRs.
github.com/mcs07/PubChe...
#chemsky
#cheminformatics
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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.
https://github.com/mcs07/PubChemPy
4 months ago
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Finally released a new version of PubChemPy with lots of much-needed fixes. Only took me 8 years (!) to get around to it ๐ - thanks to everyone who filed bug reports and contributed PRs.
github.com/mcs07/PubChe...
#chemsky
#cheminformatics
loading . . .
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.
https://github.com/mcs07/PubChemPy
4 months ago
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21
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reposted by
Matt Swain
EMBL-EBI
8 months ago
Welcome, Noel OโBoyle! Joining as EMBL-EBIโs new Chemical Resources Team Leader, Noel brings with him a background in chemistry, programming, & data-driven drug discovery ๐ Find out more:
www.ebi.ac.uk/about/news/p...
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Welcome: Noel OโBoyle
EMBL-EBIโs new Chemical Biology Resources Team Leader aims to encourage community engagement and explore AI-driven approaches.
https://www.ebi.ac.uk/about/news/perspectives/welcome-noel-oboyle/
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reposted by
Matt Swain
Greg Landrum
about 1 year ago
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
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Introducing Synthon Searching โ RDKit blog
Searching unreasonably large chemical spaces in reasonable amounts of time.
https://greglandrum.github.io/rdkit-blog/posts/2024-12-03-introducing-synthon-search.html
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