Abstract: A method for drug classification, a terminal device, and a non-transitory computer-readable storage medium are provided. An attribute feature vector of each of n atoms in a drug molecule to be detected and an attribute feature vector of a virtual atom are obtained. An adjacency matrix is constructed according to a connection relationship between the virtual atom and each of the n atoms and between the n atoms. An atom attribute feature matrix is constructed according to the attribute feature vector of each atom. The adjacency matrix and the atom attribute feature matrix are inputted into a graph neural network to determine a transfer feature matrix of the n atoms and the virtual atom. A molecular feature vector corresponding to the drug molecule to be detected is determined according to the transfer feature matrix. The molecular feature vector is inputted into a classifier to output a drug category.