Fig. 2: Graph representation of polymers.

a Molecular structure of 1a. b Schematic of a polymer graph representation of 1a. Colored circles represent the polymer nodes within the graph with the corresponding boxes (labeled node) contain the SMILES fragment embedded within each node (1b or 1c) along with the molecular structure with the attachment point ([R] or [Q]) highlighted in color corresponding to the node’s circle. The SMILES fragment within each node box highlights the attachment points in bold. Edges are represented by the grey dashed arrows with a label in angle brackets containing the source node and target node attachment points ([R] or [Q]) with the format of: <source attachment point | target attachment point >. The boxes labeled edge are color coded to match the source node from which the edge originates and contain the source and target nodes with their respective edge attachment points in parentheses. c A composite tree representation of a polymer graph for computing the edge weights of 1a. Boxes are color coded to match their respective nodes or edge sources from a except container boxes which are colored red. Edge boxes contain the edge source node and target node information in the angle bracket form described in b. d Example of polymer edge weights computed from composite tree in c. Weights are listed as a third element in the edge angle bracket notation: <source attachment point | target attachment point | weight >. e Example of polymer graph compression using symmetry elements. Blue dashed line on 1b represents a line of symmetry in the polymer. f Example of polymer graph compression for a dendritic polymer 1f. Colored circles in skeletal structure represent distinct nodes in the polymer graph. Edge quantities for the graph are the numerical values listed above each edge (dashed grey arrow). Angle bracket notation for edges omitted for clarity.