msp2lib

Convert an MSP file representing one or more Mass Spectra to a NIST MS Search user library.

LGPL-3.0 License

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=========
msp2lib

The NIST Library Conversion program running in Wine and Docker

This is a Python script to facilitate conversion from MSP files to NIST MS Search user libraries.

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.. list-table:: :stub-columns: 1 :widths: 10 90

* - Docs
  - |docs| |docs_check|
* - Tests
  - |actions_linux|
* - PyPI
  - |pypi-version| |supported-versions| |supported-implementations| |wheel|
* - Activity
  - |commits-latest| |commits-since| |maintained| |pypi-downloads|
* - QA
  - |codefactor| |actions_flake8| |actions_mypy|
* - Docker
  - |docker_build| |docker_automated| |docker_size|
* - Other
  - |license| |language| |requires|

.. |docs| image:: https://img.shields.io/readthedocs/msp2lib/latest?logo=read-the-docs :target: https://msp2lib.readthedocs.io/en/latest :alt: Documentation Build Status

.. |docs_check| image:: https://github.com/domdfcoding/msp2lib/workflows/Docs%20Check/badge.svg :target: https://github.com/domdfcoding/msp2lib/actions?query=workflow%3A%22Docs+Check%22 :alt: Docs Check Status

.. |actions_linux| image:: https://github.com/domdfcoding/msp2lib/workflows/Linux/badge.svg :target: https://github.com/domdfcoding/msp2lib/actions?query=workflow%3A%22Linux%22 :alt: Linux Test Status

.. |actions_flake8| image:: https://github.com/domdfcoding/msp2lib/workflows/Flake8/badge.svg :target: https://github.com/domdfcoding/msp2lib/actions?query=workflow%3A%22Flake8%22 :alt: Flake8 Status

.. |actions_mypy| image:: https://github.com/domdfcoding/msp2lib/workflows/mypy/badge.svg :target: https://github.com/domdfcoding/msp2lib/actions?query=workflow%3A%22mypy%22 :alt: mypy status

.. |requires| image:: https://dependency-dash.repo-helper.uk/github/domdfcoding/msp2lib/badge.svg :target: https://dependency-dash.repo-helper.uk/github/domdfcoding/msp2lib/ :alt: Requirements Status

.. |codefactor| image:: https://img.shields.io/codefactor/grade/github/domdfcoding/msp2lib?logo=codefactor :target: https://www.codefactor.io/repository/github/domdfcoding/msp2lib :alt: CodeFactor Grade

.. |pypi-version| image:: https://img.shields.io/pypi/v/msp2lib :target: https://pypi.org/project/msp2lib/ :alt: PyPI - Package Version

.. |supported-versions| image:: https://img.shields.io/pypi/pyversions/msp2lib?logo=python&logoColor=white :target: https://pypi.org/project/msp2lib/ :alt: PyPI - Supported Python Versions

.. |supported-implementations| image:: https://img.shields.io/pypi/implementation/msp2lib :target: https://pypi.org/project/msp2lib/ :alt: PyPI - Supported Implementations

.. |wheel| image:: https://img.shields.io/pypi/wheel/msp2lib :target: https://pypi.org/project/msp2lib/ :alt: PyPI - Wheel

.. |license| image:: https://img.shields.io/github/license/domdfcoding/msp2lib :target: https://github.com/domdfcoding/msp2lib/blob/master/LICENSE :alt: License

.. |language| image:: https://img.shields.io/github/languages/top/domdfcoding/msp2lib :alt: GitHub top language

.. |commits-since| image:: https://img.shields.io/github/commits-since/domdfcoding/msp2lib/v0.1.3 :target: https://github.com/domdfcoding/msp2lib/pulse :alt: GitHub commits since tagged version

.. |commits-latest| image:: https://img.shields.io/github/last-commit/domdfcoding/msp2lib :target: https://github.com/domdfcoding/msp2lib/commit/master :alt: GitHub last commit

.. |maintained| image:: https://img.shields.io/maintenance/yes/2024 :alt: Maintenance

.. |pypi-downloads| image:: https://img.shields.io/pypi/dm/msp2lib :target: https://pypi.org/project/msp2lib/ :alt: PyPI - Downloads

.. |docker_build| image:: https://img.shields.io/docker/cloud/build/domdfcoding/lib2nist-wine?label=build&logo=docker :target: https://hub.docker.com/r/domdfcoding/lib2nist-wine :alt: Docker Hub Build Status

.. |docker_automated| image:: https://img.shields.io/docker/cloud/automated/domdfcoding/lib2nist-wine?label=build&logo=docker :target: https://hub.docker.com/r/domdfcoding/lib2nist-wine/builds :alt: Docker Hub Automated build

.. |docker_size| image:: https://img.shields.io/docker/image-size/domdfcoding/lib2nist-wine?label=image%20size&logo=docker :target: https://hub.docker.com/r/domdfcoding/lib2nist-wine :alt: Docker Image Size

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Installation

.. start installation

msp2lib can be installed from PyPI.

To install with pip:

.. code-block:: bash

$ python -m pip install msp2lib

.. end installation

Usage

.. code-block::

msp2lib.py [input_file] [output_dir]

where input_file is the MSP file to be converted and output_dir is the directory to save the output library in. If output_dir is unspecified the current working directory is used instead.

Docker must be installed to use this program.

The first time this script is run it will download the latest version of the docker image automatically. This can also be done manually, such as to upgrade to the latest version, by running with the --get-docker-image flag.

For more usage information see the manpage or run with the --help flag.