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

View post by on Bluesky

@macinchem.bsky.social 3 days

AlvaSketcher

There a number of chemical drawing packages around that range from lightweight apps for providing structure input to database searches to large fully features packages designed to provide publication...
View post by on Bluesky

@macinchem.bsky.social 1 week

dock-postprocess

This looks very useful. dock-postprocess is an open-source structure-based drug design toolkit for standardizing docking results and carrying them through restrained OpenMM minimization, pose QC, protein-ligand...

https://macinchem.org/2026/09/07/dock-postprocess/
View post by on Bluesky

@macinchem.bsky.social 3 weeks

Updated Mac mini and Mac Studio

Apple have announced new Mac mini and Mac Studio machines. Mac mini has either M5 Pro chip or M6 chip M5 Pro 15‑core CPU with 5 super cores and 10 performance...

https://macinchem.org/2026/08/26/updated-mac-mini-and-mac-studio/
View post by on Bluesky

@macinchem.bsky.social 3 weeks

Installing the OpenADMET PXR anvil prediction

I had a couple of issues installing the PXR model from OpenAMET on my Apple Silicon Mac (https://huggingface.co/openadmet/pxr-chemeleon-baseline) so I thought I'd...

https://macinchem.org/2026/08/25/installing-the-openadmet-pxr-anvil-prediction/
View post by on Bluesky

@macinchem.bsky.social 3 weeks

mlxmolkit updated

mlxmolkit is a GPU-accelerated molecular toolkit on Apple Silicon, it is a port of nvMolKit that uses Cuda. There are now three pipelines Molecular Clustering — Morgan FP → Tanimoto...

https://macinchem.org/2026/08/25/mlxmolkit-updated/

Open-source Cheminformtics Toolkits

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