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NetExp_2

Python version of Network Expansion (Handorf, 2005). Takes in seed compounds and a defined network of reactions & compounds, and calculates the possible scope of compounds generated from the seeds. This algorithm as is ignores thermodynamics and concentrations - if a compound is present in the scope, it is considered universally available. Also, if all products OR all reactants are present of a reaction, the reaction is considered functional and the other side (either products or reactants) will be added to the scope.

Runtime Instructions

  1. Seeds: Upload .txt file with seeds to the Seeds directory and specify the file location as an input to the load_seeds() method. All seeds should be entered on one line with a single space between each, e.g. C1 C2 C3. Multiple seed sets (for multiple expansions) can be entered by utilizing multiple lines.
  2. Reaction List: a .json file of reactions should be uploaded to the Data directory, and the file location should be specified in the fp variable in main().
  3. Using Python 3, run the netexp.py file.

Output

Output will be generated as pickle files to the Data\Output\ directory. If multiple seed sets are entered, the output will be numbered with "_0, _1, ...".

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