Installation

As a Rust dependency

Add to your Cargo.toml:

[dependencies]
molex = "0.1"

To enable Python bindings (PyO3 + NumPy + AtomWorks interop):

[dependencies]
molex = { version = "0.1", features = ["python"] }

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)
• pdbtbx – PDB format parsing
• 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