Fig. 4
From: Labeled dataset of X-ray protein ligand images in 3D point cloud and validated deep learning models
Examples of a ligand’s structure labeling. Ligands 4ZV and FUL from PDB (entries 5CC6 and 4Z4T, respectively) are shown on the top left panel and were used as example to illustrate all the proposed vocabularies: the “Vocabulary of SP hybridization with Cycles” and its three mappings (SP-based approach), which are shown on the right panel; and the “Vocabulary of Atom Symbols with Cycles” and its mappings (AtomSymbol-based approach), which are shown on the bottom left panel. The label of each atom is written inside its atomic sphere (represented by a circle), which is colored according to its label in the filling and the border color received the atom color in the 2D structure.
