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ChemicalComposition

Originally, the ChemicalComposition was part of different Python packages from the fufezan-lab, but we decided to create its own package for the sake of modularity.

Contributors

  • J.Leufken
  • S.Schulze
  • M.Koesters
  • C.Fufezan

Installation from source

  1. Download chemical-composition using `GitHub`_ or the zip file:

    GitHub version: Starting from your command line, the easiest way is to clone the GitHub repo.:

    user@localhost:~$ git clone git@github.com:computational-ms/chemical-composition.git

  2. Next, navigate into the Ursgal folder and install the requirements:

    user@localhost:~$ cd chemical-composition
user@localhost:~/ursgal$ pip install -r requirements.txt

  3. Finally, use setup.py to install chemical-composition into the Python site-packages:

    user@localhost:~/ursgal$ python setup.py install

(You might need administrator privileges to write in the Python site-package folder. On Linux or OS X, use `sudo python setup.py install` or write into a user folder by using this command `python setup.py install --user`. On Windows, you have to start the command line with administrator privileges.)