Software
The Reciprocal Space Station maintains a growing collection of open-source packages for structural biology. The production-ready packages below are documented and ready to use.
1/🛸 reciprocalspaceship
Tools for exploring reciprocal space. This package provides a crystallographically-aware extension of pandas and other useful reciprocal-space tools.
🎲 careless
Applying variational inference to the scaling and merging of crystallographic data.
🗺️ matchmaps
Make difference maps between near-isomorphous or non-isomorphous datasets.
🌈 laue-dials
Extending DIALS for polychromatic “pink beam” data collected at Laue X-ray sources.
🧮 SFCalculator
A differentiable pipeline connecting the protein atomic models and experimental structure factors, featuring a differentiable bulk solvent correction.
☄️ METEOR
Map Enhancement Tools for Ephemeral Occupancy Refinement is a tool for computing crystallographic difference maps.
🚀 ROCKET
Refining Openfold predictions with Crystallographic/Cryo-EM LiKElihood Targets (ROCKET) is a tool that uses neural nets for protein structure refinement.
In development
These packages are part of the Reciprocal Space Station organization but are still under active development. Their functionality and APIs may change, and they may not be fully documented — but if you’d like to use one, go for it! If you run into any issues, please file an issue on GitHub.
rs-booster
A “booster rocket” for reciprocalspaceship containing useful command-line utilities.
abismal
Approximate Bayesian Inference for Scaling and Merging at Advanced Lightsources