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

29 September 202629 September 2026 chris

29 September 202629 September 2026 chris

View post by on Bluesky

@macinchem.bsky.social 5 days

AlvaSketcher has been updated to include R-group support macinchem.org/2026/09/12/a...
View post by on Bluesky

@macinchem.bsky.social 6 days

mlxmolkit updated

mlxmolkit is a GPU-accelerated molecular toolkit using MLX on Apple Silicon, it is a port of nvMolKit that uses Cuda. It now includes AreaWhat it doesEntry pointConformersDrop-in for RDKit EmbedMolecules:...

https://macinchem.org/2026/09/23/mlxmolkit-updated-2/
View post by on Bluesky

@macinchem.bsky.social 1 week

ChemDoodle Update

ChemDoodle 2D has been updated. The main focus is expanded support for inorganic compounds and complexes, including haptic bonds and multi-center attachments, their use in formula and mass calculations,...

https://macinchem.org/2026/09/20/chemdoodle-update/
View post by on Bluesky

@macinchem.bsky.social 2 weeks

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 3 weeks

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/

Last updated 10 minutes ago

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