iiinova — where your digital self keeps evolving

Replies

Alek Kovalenko @alekkov.bsky.social · 06/02/2026

The find of the week for me is RustSASA. So fast and easy to use! I had to work around with `rust-python-sasa` instead of using `MDAnalysis`, because I work with coarse-grained systems in MARTINI. But even then, it gave me ~6x speed-up on my analysis🙌 github.com/maxall41/Rus...

github.com

GitHub - maxall41/RustSASA: A Rust library for calculating the SASA for a protein. 5x faster than Freesasa. Based on the Shrake & Rupley algorithm.

A Rust library for calculating the SASA for a protein. 5x faster than Freesasa. Based on the Shrake & Rupley algorithm. - GitHub - maxall41/RustSASA: A Rust library for calculating the SASA fo...

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Marieke Westendorp @ma3ke.bsky.social · 15/02/2026

Depending on the kind of analysis you're doing, you may be interested in checking out molly. It's a very fast reader and writer for XTC files I created and maintain. For example, molly can often skip reading solvent through clever buffering. And it has python bindings. github.com/ma3ke/molly

github.com

GitHub - ma3ke/molly: Read xtc files, fast.

Read xtc files, fast. Contribute to ma3ke/molly development by creating an account on GitHub.

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