Metadata-Version: 2.1
Name: mass2chem
Version: 0.0.3
Summary: Common utilities for interpreting mass spectrometry data
Home-page: https://github.com/shuzhao-li/mass2chem
Author: Shuzhao Li
Author-email: shuzhao.li@gmail.com
License: BSD
Description: # mass2chem - common utilities in interpreting mass spectrometry data
        
        Annotation and Inferrence
        
        ## to include
        
        * Handling chemical formula via pychemy (which needs update to high res data)
        
        * A list of common mass values, including contaminants
        
        * A list of common adducts, rules, while they are more directly ready in future Azimuth
        
        * Chemical similary computing
        
        * Reaction inference, including mass diff corresponding to common reactions
        
        * Annotation via in-house libraries 
        
        * hook/adaptor to other tools
        
        
        ## Added basic formula based calculations
        
        Note: RE based formula parsing is still limited.
        
        Pychemy isn't good fit, as 
        1) high-resolution calculation needs update
        2) Open babel binding is not worthy the trouble
        
        Included as stripped version in "mass2chem.chem" for now.
        
        
        ## Related
        
        https://github.com/shuzhao-li/pychemy
        
        https://github.com/opencobra/cobrapy/blob/devel/cobra/core/formula.py (they are using average molecular weight, not mass spec oriented)
        
        https://github.com/shuzhao-li/Azimuth (Private)
        
        
Keywords: chemistry,bioinformatics,mass spectrometry
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3.7
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Requires-Python: >=3
Description-Content-Type: text/markdown
