Graph based generative model of molecule #DGL #RDKit #chemoinformatics

Recently Graph based predictive model and generative model are attractive topic in chemoinformatics area. Because, Graph based model is not need learn grammar such like a SMILES based model. It seems more primitive representation of molecule. Of course to use Graph based model, used need to convert molecule to graph object. Pytorch_geometric(PyG) and Deep GraphContinue reading “Graph based generative model of molecule #DGL #RDKit #chemoinformatics”