mmcif_parser

Looking for the repo overview? Check the top-level README. The details below cover the PyO3 binding specifically.

Python wheels generated from the mmcif_core and mmcif_analyze Rust crates. The extension module exposes a high-level Structure type that mirrors the Rust data model and offers convenience helpers for spatial queries.

from pathlib import Path
import mmcif_parser as mmcif

structure = mmcif.parse(Path("11AS.cif.gz"))
print(structure.atom_count)
for hit in structure.nearest_atoms((12.0, 4.2, 0.3), max_distance=5.0, max_results=5):
    print(hit.index, hit.distance)

Building

1. Create a virtual environment and install maturin once:

   python3 -m venv .venv
   source .venv/bin/activate
   pip install maturin
   

2. Use the provided automation targets:

   cd python/mmcif_parser_py
   make develop   # editable install via maturin develop --release
   make build     # produce wheels + sdist via maturin build --release --sdist --strip
   

make distclean removes the build artifacts and uninstalls the editable package from the virtual environment, while make clean only clears the local target and egg-info directories.