proxide 0.1.0a11

Protein I/O for JAX with high-performance Rust backend

Proxide

Alpha — experimental, no API stability guarantees. This crate is part of an active research project; APIs may change without notice between versions. Not recommended for production use.

Proxide is a high-performance library for Protein I/O and Physics bridging in JAX. It combines a flexible Python/JAX frontend with a highly optimized Rust backend (_proxider) to provide fast structure parsing, force field parameterization, and seamless integration with JAX MD.

NOTE: This is a research library in active development.

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🚀 Features

• Hybrid Architecture:
  • Rust Backend: 25x faster parsing (PDB/mmCIF), 50x faster topology generation, and robust force field parameterization.
  • JAX Frontend: Differentiable physics, geometric deep learning utilities, and seamless GPU integration.
• Robust I/O: Load PDB, mmCIF, and PQR files with automatic error handling and corrections.
• Molecular Dynamics: Parse OpenMM XML force fields, assign GAFF parameters, and generate fully parameterized AtomicSystem objects for JAX MD.
• Trajectory Support: High-performance parsing of XTC, DCD, and TRR trajectories.

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📦 Installation

Proxide requires a Rust toolchain to build the backend extension.

Prerequisites

• Python: 3.11+
• Rust: 1.75+ (Install via rustup.rs)
• C++ Compiler: For compiling HDF5/chemfiles dependencies if needed.

From Source

# Clone the repository
git clone https://github.com/maraxen/proxide.git
cd proxide

# Install with uv (recommended) or pip
uv pip install .

# For development (includes test dependencies)
uv pip install -e ".[dev]"

The installation process will automatically compile the Rust _proxider extension using maturin.

Optional: Espaloma Charge (ML partial charges)

Inference uses the JAX/Equinox port expaloma (bundled weights; no PyTorch/DGL at runtime). The [espaloma] extra pulls expaloma from PyPI (and rdkit).

uv pip install -e ".[espaloma]"

For local development against an editable expaloma checkout, use a path override (e.g. uv.sources in your workspace) or:

uv pip install -e ../expaloma
uv pip install -e ".[dev]"

OpenFF toolkit wrapper (legacy upstream espaloma_charge): uv pip install -e ".[espaloma-openff]".

API: proxide.chem.partial_charges (assign_espaloma_charges_rdkit, etc.). Validation uses golden vectors under tests/data/espaloma_golden/; refresh those files when bumping expaloma.

pytest -m espaloma

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🛠️ Usage

Loading a Structure

Use the high-level parse_structure function for fast, robust parsing:

from proxide import parse_structure

# Load a PDB file to a unified Protein object
protein = parse_structure("path/to/structure.pdb")

# Access data as JAX arrays
print(protein.coordinates.shape)  # (N_residues, 37, 3)

Force Field Parameterization

Proxide can automatically assign force field parameters (charges, radii, etc.) via the Rust backend:

from proxide import parse_structure, OutputSpec

# Configure parsing options
spec = OutputSpec(
    add_hydrogens=True,             # Add missing geometric hydrogens
    infer_bonds=True,               # Infer connectivity if missing
    parameterize_md=True,           # Compute MD parameters
    force_field="protein.ff14SB.xml" # Use standard AMBER force field
)

# Parse and parameterize in one step
protein = parse_structure("path/to/structure.pdb", spec)

# Access MD parameters
print(protein.charges)  # Partial charges
print(protein.sigma)    # Lennard-Jones sigma

Trajectory Parsing

from proxide import parse_xtc

# Fast Rust-based XTC parsing
traj_data = parse_xtc("path/to/trajectory.xtc")
coords = traj_data["coordinates"]  # (N_frames, N_atoms, 3)

Fast Partial Charges (Espaloma)

Proxide provides access to high-performance Expaloma graph-neural-network inference for charge assignment using native Rust embedded weights:

# Assign charges with the fast Rust backend
proxide charges molecule.sdf --backend rust

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⚡ Performance

The migration to a Rust backend has yielded significant performance improvements compared to the pure Python implementation:

Operation	Speedup	Example Metric
PDB Parsing	25x	-
mmCIF Parsing	25x	-
Topology Generation	50x	-
Force Field Loading	10x	-
Espaloma Inference	7.5x	13.6ms (JAX) ➔ 1.8ms (Rust)

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🚀 Deployment & CI/CD

Proxide uses Maturin to seamlessly build Python wheels and publish them to PyPI. To publish proxide releases securely without secrets, we utilize PyPI Trusted Publishing (OIDC). Do not configure a PYPI_API_TOKEN GitHub Secret. Instead, create a Trusted Publisher in the PyPI dashboard bound to this repository to allow .github/workflows/publish.yml to authenticate.

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⚠️ Migration Notes

If you are migrating from older versions of Proxide:

1. Biotite Removal: Direct dependency on biotite for parsing has been removed. All parsing is now handled by _proxider.
2. API Changes:
   • proxide.io.parsing.biotite -> proxide.parse_structure
   • proxide.physics.force_fields -> proxide.load_forcefield
3. JAX by Default: Most I/O functions now return JAX arrays by default. Use use_jax=False if you specifically need NumPy arrays.

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🔧 Development

Running Tests

# Run all tests
uv run pytest

# Run fast smoke tests
uv run pytest -m smoke

Building Wheels Locally

Before pushing a release to GitHub, test the wheel build locally to catch platform-specific issues early:

# Test the build locally (validates HDF5 static compilation and workflow config)
bash scripts/test-wheel-build.sh

# This will:
# 1. Check build prerequisites (cargo, rustc, python3)
# 2. Build the Rust extension with static HDF5 compilation
# 3. Verify the GitHub workflow is correctly configured

Note: The Rust extension uses static HDF5 compilation via the hdf5-metno crate with the static feature enabled. This means HDF5 is compiled from source during the build and included in the binary, eliminating platform-specific library dependencies.

Linting and Typing

# Linting
uv run ruff check src/proxide/ --fix

# Type Checking
uv run ty check