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The following jupyter notebooks can be used to create a valid SMBL model version 3 based on Excel sheets of the respective metabolites and reactions. Notebook 01_Model_Creation: - uses the metabolite and reaction Excel files as input - creates a new model with cobraPy - adds the definition of the medium - uses libSBML for - adding the charge to the species - adding annotations to the species - adding groups to the SMBL file - adding the E.C. numbers to the reactions - adding authors/references/notes to the reactions Notebook 02a_Selenium_Webrequest_for_reactions - uses the selenium webdriver to request the respective kegg and bigg IDs from the modelseed database - extracts the aliases and exports them to a txt file - CAUTION: takes a lot of time, the requests might be interrupted due to the high amount of requests to the modelseed database webpage - Possibility to combine the dictionaries, if the webrequest was interrupted Notebook 02b_Adding_reaction_annotations - The dictionaries from 02a can be used to add annotations to the reactions Notebook 03a_BiGG_Identifiers_for_Model_polisher - The model polisher uses BiGG identifiers - The reaction identifieres are changed to BiGG IDs - The metabolite identifiers are changed to BiGG IDs Notebook 03b_Back_conversion_of_Ids - The IDs are converted back to modelseed IDs - The objective function is defined again - The problem of having 4 compartments is resolved Notebook 04_Occurs_in_Pathway - The KEGG pathways associated with the reactions are requested via Bio.KEGG - ... and added as annotations
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