Method, device, equipment and readable storage medium for reconstructing molecular structure

Abstract

This application discloses a method, apparatus, device, and readable storage medium for reconstructing molecular structures, relating to the field of machine learning. The method includes: acquiring a reference molecule; structurally decomposing the reference molecule to obtain at least one set of molecular fragments corresponding to the reference molecule; performing feature processing on the molecular fragment sets to obtain candidate fragments for replacing the fragmented fragments; and generating a reconstructed molecule based on the candidate fragments and side chain fragments. By structurally decomposing the reference molecule to obtain fragmented fragments and side chain fragments, the structure of the new molecular fragments replacing the fragmented fragments is predicted using the side chain fragments as structural conditions, resulting in candidate fragments. In other words, the molecule is segmented and the construction rules of related fragments are learned. The newly generated candidate fragments are used to replace the fragmented fragments on the original molecule to achieve molecular modification. The generated molecules have a considerable probability of breaking out of the structural rules of existing molecular structures, thereby improving the success rate of molecular reconstruction.

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