PyMOL 3.0 New Features

28 March 202428 March 2024 chris

An excellent brief introduction to PyMOL 3.0.

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@macinchem.bsky.social 1 week

Generation of MedChem-similar Molecules

A recent paper on ChemRxiv https://chemrxiv.org/doi/10.26434/chemrxiv-2025-9c1v6 describes ANNalog a transformer-based sequence-to-sequence generative model trained on pairs of...

https://macinchem.org/2026/04/17/generation-of-medchem-similar-molecules/
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@macinchem.bsky.social 2 weeks

A few upcoming meetings that may be of interest

Cambridge Cheminformatics Meeting Cambridge Cheminformatics Meeting, 22 April 2026 *** AI Agents for Omics *** Chemical Space Docking for Billion-Sized Libraries...

https://macinchem.org/2026/04/15/a-few-upcoming-meetings-that-may-be-of-interest/
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@macinchem.bsky.social 2 weeks

iNMR updated 7.1.1 released

iNMR is a fantastic app for NMR spectroscopy, it has been around for over 20 years and gets better with every release. It has been compiled for the Apple...

https://macinchem.org/2026/04/14/inmr-updated-7-1-1-released/
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@macinchem.bsky.social 3 weeks

Cambridge Cheminformatics Network Meeting

Cambridge Cheminformatics Meeting, 22 April 2026 *** AI Agents for Omics *** Chemical Space Docking for Billion-Sized Libraries *** Quantum Chemistry for Protein-Ligand...
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@macinchem.bsky.social 3 weeks

mlxmolkit — GPU-accelerated molecular toolkit on Apple Silicon

I've previously written about mlxmolkit in particular for clustering where see a 40-fold improvement in speed. The toolkit has now...

https://macinchem.org/2026/04/08/mlxmolkit-gpu-accelerated-molecular-toolkit-on-apple-silicon/

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PyMOL 3.0 New Features

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