An package for conveying and transforming information about proteins--ensembles, structures, and measurements. A joint project of Radial Science and Reciprocal Spaceship

macromolecular crystallography library and utilities

A simple GitHub Action for creating cloud-based self-hosted runners.

A library for pytorch based refinement of crystallographic models

Merge X-ray diffraction data with Wilson's priors, variational inference, and metadata

structure objects, losses and tools for coordinate refinement

AI-powered macromolecular refinement

Tools to generate input data for Fragalysis

Setup and analysis of MD simulations mimicking the application of an external electric field to a protein crystal.

TJL website

bringing you the best difference maps

Web-based molecule sketcher

Interactive molecular dynamics based model building into low-resolution crystallographic and cryo-EM maps

Non-isomorphous difference maps for crystallography

jax library for E3 Equivariant Neural Networks

A repo for analysis of ensembles of protein-ligand complexes

Software for macromolecular model-building

Predict multiple protein conformations using sequence clustering and AlphaFold2.

Useful scripts for analyzing diffraction

Tools for exploring reciprocal space

Pre-processing and data management for serial electron diffraction data.

Official implementation of "Implicit Neural Representations with Periodic Activation Functions"

code for representing the geometry of scattering experiments

Differentiable, Hardware Accelerated, Molecular Dynamics

disentanglement_lib is an open-source library for research on learning disentangled representations.

Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more