Metadata-Version: 2.1
Name: msaris
Version: 0.1.9
Summary: Python package to identify isotope patterns and their formulas
Home-page: https://github.com/Borschevik/msaris
Author: Anton Bondarenko, Yulia Vlasova, Mikhail Polynski
License: MIT
Description: # msaris
         Mass Spectrometry Automatic Recognition Integrated Service
        
        Package of classes, methods and function to
        perform search of isotope patterns, their identification and
        identifying their formulas
        
        ## Installation
        
        To install last version from pypi following command can be used
        
        > pip install msaris==0.1.8b2
        
        It is also possible to install from cloned repository via sdist installation
        
        > python3 setup.py sdist bdist_wheel
        
        It is recommended to run package and associated script in isolated python virtual environment
        For creating environment `venv` or `virtualenv` can be used
        
        ## Usage
        
        Example of running isotope pattern recognition presented in example workflow.\
        Code in `jupyter notebook` can be adjusted to own .mzML files.\
        Plotting and report creation in notebook presented as example can be used
        in code. \
        To see examples proceed to `example` folder
        
        It shall be pointed that current version adjusted for one PdCl<sub>2</sub> and CuCl solutions
        in acetonitrile. Future versions would expand applications for other systems.
        
Keywords: mass spectrometry,mass spec,isotopic,linear programming,isotope pattern,clusterization
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Information Analysis
Classifier: Operating System :: OS Independent
Classifier: Natural Language :: English
Requires-Python: >3.7
Description-Content-Type: text/markdown
