Installation

As a Rust dependency

Add to your Cargo.toml:

[dependencies]
molex = "0.3"

To enable Python bindings (PyO3 + NumPy, Biotite-free numpy-column interchange via PyAtomTable, with optional AtomWorks-style vocabulary columns):

[dependencies]
molex = { version = "0.3", features = ["python"] }

Other optional features:

• c-api – C ABI, libmolex.a, and the generated include/molex.h
• xtal – crystallographic refinement pipeline (density, scaling, sigma-A, FFT)
• minimization – B-factor refinement (argmin), on top of xtal
• gpu – GPU density/refinement backend (cubecl + wgpu), on top of xtal

As a Python package

cd crates/molex
maturin develop --release --features python

python -c "import molex; print('OK')"

Dependencies

molex pulls in:

• glam – 3D math (Vec3, Mat4)
• ndarray – 3D arrays for density grids
• rmp – MessagePack for BinaryCIF decoding
• flate2 – gzip decompression
• thiserror – error types

With the python feature:

• pyo3 – Python FFI
• numpy – NumPy array interop