Open-source Cheminformtics Toolkits

18 July 202418 July 2024 chris

I’ve just updated the page on open-source cheminformatics toolkits, please let me know if I’ve missed any.

Open Source Cheminformatics Toolkits

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@macinchem.bsky.social 5 days

OpenBind’s First Data and Model Release

Lack of data has hampered the building of models to accurately predict binding affinity so I'm sure everyone is super excited to see the first tranche of data from...

https://macinchem.org/2026/05/07/openbinds-first-data-and-model-release/
View post by on Bluesky

@macinchem.bsky.social 2 weeks

Quantum Computing in Chemistry Conference

RSC CICAG Quantum Computing in Chemistry: Current Capabilities and the Road to UtilityThursday 19th November 2026, Burlington House, London, UK...
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@macinchem.bsky.social 2 weeks

nanoFold a Protein Folding Data-Efficiency Competition

An interesting way to look for better biological foundation models. The core bet is simple: biological data is expensive. Text and image models...

https://macinchem.org/2026/04/29/nanofold-a-protein-folding-data-efficiency-competition/
View post by on Bluesky

@macinchem.bsky.social 2 weeks

PyChem-Pro

I've just added PyChem-Pro to the list of cheminformatics toolkits https://macinchem.org/2023/02/17/open-source-cheminformatics-toolkits/ PyChem is a desktop chemistry application and Python library that combines molecular...

https://macinchem.org/2026/04/27/pychem-pro/
View post by on Bluesky

@macinchem.bsky.social 2 weeks

Open Source Cheminformatics Toolkits

When I wrote the article entitled A few thoughts on scientific software one of the responses I got was that people did not know about the existence of open-source chemistry...

https://macinchem.org/2023/02/17/open-source-cheminformatics-toolkits/

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Open-source Cheminformtics Toolkits

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