公开(公告)号：US20220383989A1

公开(公告)日：2022-12-01

申请号：US17773647

申请日：2020-11-03

申请人： The University of Chicago

发明人： Eric JONAS

IPC分类号： G16C20/30 ,  G16C20/20 ,  G16C20/70

摘要： A method of determining a molecular structure of a compound includes obtaining a known molecular formula of the compound based on at least one of an observed spectrum and stoichiometric calculations. Edges that meet per-vertex constraints of the molecular formula are determined, and a plurality of candidate structures is generated based on the determined edges. The plurality of candidate structures are evaluated, and one candidate structure of the plurality of candidate structures is determined as the molecular structure of the compound based on the evaluation of the plurality of candidate structures.