jonathanking/sidechainnet
An all-atom protein structure dataset for machine learning.
Extends ProteinNet with complete all-atom structure data (sidechain coordinates and torsion angles) rather than backbone-only annotations. Provides PyTorch DataLoaders for efficient batching, angle-to-coordinate conversion via `fastbuild()`, and OpenMM integration for computing protein energy and atomic forces. Supports structure visualization in PDB, 3Dmol, and glTF formats, plus gradient-friendly hydrogen addition for molecular dynamics workflows.
360 stars and 561 monthly downloads. No commits in the last 6 months. Available on PyPI.
Stars
360
Forks
40
Language
Python
License
BSD-3-Clause
Category
Last pushed
Mar 16, 2024
Monthly downloads
561
Commits (30d)
0
Dependencies
10
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