Fig. 1From: A self-attention based message passing neural network for predicting molecular lipophilicity and aqueous solubilityConversion of a chemical structure into a mathematical graph. a A chemical structure usually has a unique graph but multiple SMILES strings. b Relationship list between node indices and edge indices, which are converted from the chemical graph. c The lists of Node2Edge, Edge2Node, Edge2Revedge and Node2NeiNode, derived from (b)Back to article page