Based on the features discussed so far, a candidate molecule containing a pyridinic moiety ought to contain at least one carbon at the edge of an aromatic system that is one or three bonds from the nitrogen and can readily donate charge during O2 binding. In contrast, the size of the rings in the aromatic system and the total number of nitrogen atoms or other heteroatoms in the molecule do not significantly influence the predicted catalytic activity of the molecules in this dataset, beyond how they affect the important electronic properties mentioned previously.