Fig. 2

Schematic workflow of identifying unique CLCs. The method identifies Covalently Linked Components by processing a PDB structure file, generating a graph object of ligand with identified CCD components as nodes and covalent bonds as edges, and then converting the graph object into a Component object by parsing atom information and 3D coordinates, and adding bonds within CCD components from the processed PDB entry file and adding bonds among CCD components from the graph object of ligand