A python package to extract bonding environments from cif files and perform a few basic structure transformation (centering at a desired point, translation, rotation, removing atoms within/outisde a radius, removing sidechains, separating proteins and RNA)

The easiest way to get started is to use the github cli and uv:

gh repo fork teamtomo/torch-structure-manipulation --clone
# or just
# gh repo clone teamtomo/torch-structure-manipulation
cd torch-structure-manipulation
uv sync

Run tests:

uv run pytest

Lint files:

uv run pre-commit run --all-files