Metadata-Version: 2.1
Name: pymacroms
Version: 0.2.0
Summary: pyMacroMS - High performance quantification of complex high resolution polymer mass spectra
Home-page: http://macroarc.org/research/pymacroms.html
Author: Kevin De Bruycker and Tim Krappitz
Author-email: kevindebruycker@gmail.com
License: GNU GPLv3
Description: # pyMacroMS
        ##### _High performance quantification of complex high resolution polymer mass spectra_
        
        The purpose of this program is to identify and quantify macromolecular species 
        in high resolution mass spectra based on the used monomer(s), possible end-groups 
        and the adduct ion. Experimental spectra are imported as a centroided peaklist
        from a comma-separated values (csv) file. Please find code for example usage
         on our [webpage](http://macroarc.org/research/pymacroms.html).
        
        ##### Dependencies
        
        pyMacroMS requires the following modules to be installed:
        * [IsoSpecPy](http://matteolacki.github.io/IsoSpec/) for the generation of isotopic patterns
        * numpy and pandas for data processing
        * sklearn for quantification via linear regression
        * matplotlib for quick representation of results
        * progressbar2 for feedback during the more time consuming steps 
        * reportlab for the generation of a PDF report
        
        ##### Citation
        
        Please refer to our publication for more details about the algorithm and 
        cite us when using pyMacroMS in your work:
        
        [K. De Bruycker, T. Krappitz, C. Barner-Kowollik, _ACS Macro Lett._ **2018**, 1443-1447.](http://dx.doi.org/10.1021/acsmacrolett.8b00804)
        
        ##### License
        
        pyMacroMS is available free of charge under a GNU General Public License v3.0. 
        See the LICENCE file for more details.
        
        ##### Changelog
        
        ###### 0.2.0
        * Isobaric species are now pre-filtered, which leads to a significantly improved calculation time
        * Introduced the option to define a custom database of monomers/endgroups (with a higher priority than the built-in database)
        * Introduced the option to save the output as a PDF report
        
        ###### 0.1.2
        * Update code to use the new IsoSpecPy 1.9.X API
        
        ###### 0.1.1
        * Minor fixes to the interfacing with IsoSpecPy
        * Fixed compatibility with IsoSpecPy 1.9.X
        
        ###### 0.1.0
        * Initial release
        
        
        
        
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.4
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Operating System :: OS Independent
Description-Content-Type: text/markdown
