pycompound 0.1.7__tar.gz → 0.1.9__tar.gz

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Files changed (27) hide show
  1. {pycompound-0.1.7 → pycompound-0.1.9}/PKG-INFO +3 -2
  2. pycompound-0.1.9/README.md +799 -0
  3. pycompound-0.1.9/README_PyPI.md +3 -0
  4. {pycompound-0.1.7 → pycompound-0.1.9}/pyproject.toml +2 -2
  5. {pycompound-0.1.7 → pycompound-0.1.9}/src/pycompound/plot_spectra.py +72 -110
  6. {pycompound-0.1.7 → pycompound-0.1.9}/src/pycompound/spec_lib_matching.py +59 -54
  7. {pycompound-0.1.7 → pycompound-0.1.9}/src/pycompound.egg-info/PKG-INFO +3 -2
  8. {pycompound-0.1.7 → pycompound-0.1.9}/src/pycompound.egg-info/SOURCES.txt +1 -1
  9. {pycompound-0.1.7 → pycompound-0.1.9}/src/pycompound.egg-info/top_level.txt +0 -2
  10. {pycompound-0.1.7 → pycompound-0.1.9}/tests/test_plot_spectra.py +64 -64
  11. {pycompound-0.1.7 → pycompound-0.1.9}/tests/test_spec_lib_matching.py +142 -142
  12. {pycompound-0.1.7 → pycompound-0.1.9}/tests/test_tuning.py +18 -21
  13. pycompound-0.1.7/README.md +0 -2
  14. pycompound-0.1.7/src/app.py +0 -3871
  15. {pycompound-0.1.7 → pycompound-0.1.9}/LICENSE +0 -0
  16. {pycompound-0.1.7 → pycompound-0.1.9}/setup.cfg +0 -0
  17. {pycompound-0.1.7 → pycompound-0.1.9}/src/pycompound/build_library.py +0 -0
  18. {pycompound-0.1.7 → pycompound-0.1.9}/src/pycompound/plot_spectra_CLI.py +0 -0
  19. {pycompound-0.1.7 → pycompound-0.1.9}/src/pycompound/processing.py +0 -0
  20. {pycompound-0.1.7 → pycompound-0.1.9}/src/pycompound/similarity_measures.py +0 -0
  21. {pycompound-0.1.7 → pycompound-0.1.9}/src/pycompound/spec_lib_matching_CLI.py +0 -0
  22. {pycompound-0.1.7 → pycompound-0.1.9}/src/pycompound/tuning_CLI_DE.py +0 -0
  23. {pycompound-0.1.7 → pycompound-0.1.9}/src/pycompound/tuning_CLI_grid.py +0 -0
  24. {pycompound-0.1.7 → pycompound-0.1.9}/src/pycompound.egg-info/dependency_links.txt +0 -0
  25. {pycompound-0.1.7 → pycompound-0.1.9}/src/pycompound.egg-info/requires.txt +0 -0
  26. {pycompound-0.1.7 → pycompound-0.1.9}/tests/test_build_library.py +0 -0
  27. {pycompound-0.1.7 → pycompound-0.1.9}/tests/test_similarity_measures.py +0 -0
{pycompound-0.1.7 → pycompound-0.1.9}/PKG-INFO RENAMED
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  Metadata-Version: 2.4
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  Name: pycompound
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- Version: 0.1.7
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+ Version: 0.1.9
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  Summary: Python package to perform compound identification in mass spectrometry via spectral library matching.
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  Author-email: Hunter Dlugas <fy7392@wayne.edu>
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  License-Expression: MIT
@@ -24,4 +24,5 @@ Requires-Dist: joblib==1.5.2
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  Dynamic: license-file
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  # PyCompound
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- A Python-based tool for spectral library matching, PyCompound is available as a Python package with a command-line interface (CLI) available and as a GUI application build with Python/Shiny. It performs spectral library matching to identify chemical compounds, offering a range of spectrum preprocessing transformations and similarity measures, including Cosine, three entropy-based similarity measures, and a plethora of binary similarity measures. PyCompound also includes functionality to tune parameters commonly used in a compound identification workflow given a query library of spectra with known ID. PyCompound supports both high-resolution mass spectrometry (HRMS) data (e.g., LC-MS/MS) and nominal-resolution mass spectrometry (NRMS) data (e.g., GC-MS). For the full documentation, see the GitHub repository https://github.com/hdlugas/pycompound.
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+ A Python-based tool for spectral library matching, PyCompound is available as a Python package (pycompound) with a command-line interface (CLI) available and as a GUI application build with Python/Shiny. It performs spectral library matching to identify chemical compounds, offering a range of spectrum preprocessing transformations and similarity measures, including Cosine, three entropy-based similarity measures, and a plethora of binary similarity measures. PyCompound also includes functionality to tune parameters commonly used in a compound identification workflow given a query library of spectra with known ID. PyCompound supports both high-resolution mass spectrometry (HRMS) data (e.g., LC-MS/MS) and nominal-resolution mass spectrometry (NRMS) data (e.g., GC-MS). For the full documentation, see the GitHub repository https://github.com/hdlugas/pycompound.