We collected a dataset of 258 molecules via a simple structure search for pyridinic moieties (cationic nitrogen atoms encased in an aromatic system) in the ChemSpider database. The molecules in this database are derived directly from literature, and as such all have established synthetic procedures. We downloaded the molecules from the database in Simplified Molecular Input Line Entry System (SMILES) format. . We then converted to Cartesian coordinates via 3D structure generation in OpenBabel software and parsed manually for irregularities or insensible chemical structures prior to further calculations.