pyMzLib

mzLib for Python. mzLib is a mass-spectrometry and proteomics library written in C#, developed in the Smith lab at UW–Madison. pyMzLib makes it callable from Python.

pip install mzlib

Install it as mzlib, import it as pymzlib — the same split as pip install scikit-learn / import sklearn.

That is the whole installation. There is no .NET to install, no runtime to configure, and no third-party Python package to reconcile with the rest of your environment — pyMzLib declares zero runtime dependencies and carries everything it needs inside the wheel.

Quick start

import pymzlib

# Read a mass-spectrometry data file: mzML, Thermo .raw, Bruker .d, timsTOF .d, MGF, msalign.
# Scan headers always; peaks only when you ask, because they are thousands of times larger.
scans = pymzlib.readers.read_spectra("run.mzML", ms_order=2, limit=5, peaks=True)
print(scans.scan_count, scans.columns["selected_ion_mz"])

# What's in a PRIDE Archive project?
files = pymzlib.pride.list_files("PXD000001")
print(f"{len(files)} files, {pymzlib.pride.total_size_bytes(files) / 1e9:.2f} GB")

for f in files:
    print(f"{f.category:8s} {f.size_mb:9.1f} MB  {f.file_name}")

# Pull down just the raw files.
paths = pymzlib.pride.download("PXD000001", "downloads", category="RAW")

Downloads stream to a temporary name and are moved into place only when complete, so an interrupted transfer never leaves you with a truncated file. Pass overwrite=False to skip files you already have — a cheap resume for a large project.

What's covered

Coverage is deliberately partial and grows by demand, the same way pyOpenMS grew.

How it works, and why you probably don't care

mzLib runs as a self-contained executable bundled inside this package; pyMzLib starts it, speaks JSON to it, and hands you ordinary Python objects. The mechanism is an implementation detail and may change — the public API will not.

The consequence worth knowing: calls carry a small fixed startup cost (tens of milliseconds), so pyMzLib is built for coarse-grained operations, not for calling in a tight per-spectrum loop.

Errors

Everything mzLib can fail at arrives as a typed Python exception:

try:
    pymzlib.pride.list_files("PXD000001")
except pymzlib.UsageError:      # you passed something invalid
    ...
except pymzlib.BridgeError as e:  # mzLib/PRIDE failed; e.error_type says how
    ...

Development

# Build the .NET payload and stage it into the package
.\..\build\publish-bridge.ps1

# Set up a dev environment and run the fast tests
python -m venv .venv
.\.venv\Scripts\python -m pip install -e ".[dev]"
.\.venv\Scripts\python -m pytest -m "not network"

pytest -m network additionally hits the live PRIDE Archive.

License

LGPL-3.0-or-later, matching mzLib.