pycompound 0.1.6__py3-none-any.whl → 0.1.8__py3-none-any.whl

pycompound-0.1.6.dist-info/METADATA

@@ -1,27 +0,0 @@
-Metadata-Version: 2.4
-Name: pycompound
-Version: 0.1.6
-Summary: Python package to perform compound identification in mass spectrometry via spectral library matching.
-Author-email: Hunter Dlugas <fy7392@wayne.edu>
-License-Expression: MIT
-Project-URL: Homepage, https://github.com/hdlugas/pycompound
-Project-URL: Issues, https://github.com/hdlugas/pycompound/issues
-Classifier: Programming Language :: Python :: 3
-Classifier: Operating System :: OS Independent
-Requires-Python: >=3.9
-Description-Content-Type: text/markdown
-License-File: LICENSE
-Requires-Dist: matplotlib==3.8.4
-Requires-Dist: numpy==1.26.4
-Requires-Dist: pandas==2.2.2
-Requires-Dist: scipy==1.13.1
-Requires-Dist: pyteomics==4.7.2
-Requires-Dist: netCDF4==1.6.5
-Requires-Dist: lxml>=5.1.0
-Requires-Dist: orjson==3.11.0
-Requires-Dist: shiny==1.4.0
-Requires-Dist: joblib==1.5.2
-Dynamic: license-file
-
-# PyCompound
-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.

pycompound-0.1.6.dist-info/RECORD

@@ -1,15 +0,0 @@
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