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.
- Seeds: Upload .txt file with seeds to the
Seedsdirectory and specify the file location as an input to theload_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. - Reaction List: a .json file of reactions should be uploaded to the
Datadirectory, and the file location should be specified in thefpvariable inmain(). - Using Python 3, run the netexp.py file.
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, ...".