Digitization method and device for heteroatom compound

The invention provides a digitization method and device for a heteroatom compound, and relates to the technical field of oil refining processing, and the method comprises the following steps: obtaining a molecular formula of the heteroatom compound; wherein the heteroatom compound is a molecular compound containing heteroatoms, and the heteroatoms are non-hydrogen atoms or non-carbon atoms; determining a candidate molecular structure of the heteroatom compound according to the type of the heteroatom compound; wherein the candidate molecular structure comprises a candidate basic structure and a candidate structure fragment, the basic structure is used for representing a basic molecular structure of the heteroatom compound, and the structure fragment is used for representing a molecular structure fragment of the heteroatom compound; determining the molecular structure of the heteroatom compound according to the molecular formula of the heteroatom compound and the candidate molecular structure; and according to