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ma-bio21 authored Jul 25, 2017
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# pyms
The original source is a python package called pyms that was developed and published in 2012.
See here: https://bmcbioinformatics.biomedcentral.com/articles/10.1186/1471-2105-13-115
Original Publication:
https://bmcbioinformatics.biomedcentral.com/articles/10.1186/1471-2105-13-115

The code was stored on google code, you can see the archive here: http://code.google.com/p/pyms/
PyMS was originally stored on googlecode, and moved to github when google code closed. The same group - Metabolomics Australia at the Bio21 Institute, University of Melbourne, manages the github repo. For any further information on the history of PyMS please email the maintainer: Sean O'Callaghan, [email protected].

The upstream repository here on github from @ma-bio21 which I assume is related to the origin
of the code (the bio 21 institute in Melbourne) seems more up to date than the code found in the archive,
most notably the implementation of using mpi4py in ANDI file batches. There are other differences though,
some bug fixes and added functionality.

A note: in the setup.py there is a requirement for the Pycluster library and it is used in the
files found in the ./Peak/List/DPA directory, but installing the library from pip failed on my machine
(Linux Mint 18 Sarah with python 2.7.12 installed). Another package, biopython, contains a treeclustering
function that seems to be identical in terms of function, see e.g. the test package shown here:
http://nullege.com/codes/search/Bio.Cluster.treecluster.
I adapted the same approach where Pycluster was invoked since biopython installed without problem but
can't test it since the data refenced in the manual is not available any more.


A diff of the two directories (from git and from google code) list the following files as different:
- ./Deconvolution/BillerBiemann/Function.py
- ./Display/Class.py
- ./Display/Class.pyc
- ./Experiment/IO.py
- ./Gapfill/Class.py
- ./Gapfill/Function.py
- ./Gapfill/__init__.py
- ./GCMS/Class.py
- ./GCMS/IO/ANDI/Function.py
- ./GCMS/IO/MZML/Function.py
- ./GCMS/IO/MZML/__init__.py
- ./Peak/Class.py
- ./Peak/List/DPA/Class_old.py
- ./Peak/List/DPA/Class.py
- ./Peak/List/DPA/Function_new.py
- ./Peak/List/DPA/Function.py
- ./Utils/DP.py
The main PyMS documentation is available here: https://github.com/ma-bio21/pyms-docs
Test code available here: https://github.com/ma-bio21/pyms-test

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