PyMassSpec NIST Search

PyMassSpec extension for searching mass spectra using NIST’s Mass Spectrum Search Engine.

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PyMassSpec extension for searching mass spectra using NIST’s Spectrum Search Engine

PyMassSpec NIST Search is Free Software licensed under the GNU Lesser General Public License Version 3.

A copy of the MassBank of North America database, in JSON, MSP and NIST Library formats, is included for the purposes of these tests. This library was created on 22 April 2020 using the “parse_mona_json.py” script and Lib2Nist. Licensed under the CC BY 4.0 License. For a list of contributors, see the file MoNA_GCMS_Library/AUTHORS.

Installation

from PyPIfrom GitHub

python3 -m pip install pyms-nist-search --user

Contents

• Usage
• API Reference
  • base
    • NISTBase
  • docker_engine
    • Engine
    • hit_list_from_json
    • hit_list_with_ref_data_from_json
    • require_init
  • reference_data
    • ReferenceData
  • search_result
    • SearchResult
  • utils
    • lib_name_from_path
    • pack
    • parse_name_chars
  • win_engine
    • Engine
• Contributing
  • Coding style
  • Automated tests
  • Type Annotations
  • Build documentation locally
• License
• Downloading source code
  • Building from source

View the Function Index or browse the Source Code.

Browse the GitHub Repository