Fig. 1
From: Multi-objective de novo drug design with conditional graph generative model
Cimetidine and its graph based representation. In the graph based generative models, molecules (see a) are represented as graphs \(G = (V, E)\) (see b), where atoms are bonds are viewed as nodes and edges respectively. Atom types are specified by three parameters: the atomic symbol (or equally the atomic number), the number of explicit hydrogens attached, and the number of formal charges (see c). For bond types, only single, double, triple and aromatic bonds are considered in this work (see d)