A Three-Pass Algorithm for Generation of BE-Matrices from IUPAC Names

Graphical Representation

Chemical structure can be described using molecular graph, where the nodes are the atoms and the edges are the bonds between the two atoms and the number of the parallel edges denotes the bond order (Balaban, 1995; Schultz, 1989; Ivanciuc, 2003). Sometime in the molecular graph the hydrogen atom can be omitted. We can describe some properties of the atom in the nodes of the molecular graph (Ivanciuc, 2010). For example atom number or atom type can be added with the nodes and bond order with the edge of the molecular graph. These properties are very important when performing any kind of operation with or upon molecular graph. The graphical representation mainly describes the ways the nodes are connected that is the topology of the molecule. A graphical representation of di-methyl kitone or propanone is shown in Figure 1.

Figure 1.

Representation of di-methyl kitone or propanone as a labeled graph