Rule-based Formula Enumeration

By using the element count boundaries and several enumeration limits, we can generate a list of formulas. It is also helpful for finding molecular formulas for a class or a substructure pattern, such as fatty acids.

STEP1 : Provide the parameters in this excel file


STEP 2: Run below code to generate the IPDB for enumerated formula list


UFA_workflow(spreadsheet = "name of the parameter excel file")