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 3 days

ChemDoodle 2D v12.11 Update Available

Version 12.11.0 is a feature update for ChemDoodle 2D. Major features include a function to generate text descriptions of figures, a fully native file chooser, improved MRV file...

https://macinchem.org/2026/06/19/chemdoodle-2d-v12-11-update-available/
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@macinchem.bsky.social 5 days

molar_vis — a modern molecular viewer in pure Rust

There are a number of molecular visualisation tools available (many are now showing their age), but this looks an interesting addition A...
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@macinchem.bsky.social 1 week

UCSF ChimeraX version 1.12 has been released

The latest upsdate of the popular Biomolecular visualisation tool ChimeraX has been releasded https://www.rbvi.ucsf.edu/chimerax/download.html This update includes -...

https://macinchem.org/2026/06/14/ucsf-chimerax-version-1-12-has-been-released/
View post by on Bluesky

@macinchem.bsky.social 2 weeks

PyChem-Pro

I just stumbled across this when looking for something else. It looks very interesting A pure-Python desktop application and library for chemistry and cheminformatics — molecular visualization, SMILES parsing,...

https://macinchem.org/2026/06/11/pychem-pro-2/
View post by on Bluesky

@macinchem.bsky.social 2 weeks

MOE update and window management

For a long time the computational chemistry and molecular modelling package MOE from Chemical Computing Group has required XQuartz to provide the windowing environment. With the introduction...

Last updated 10 minutes ago

Open-source Cheminformtics Toolkits

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