Figure 1.

Deconstruction of acetaldehyde into its constituent atomic triads (chemotopes). The figure shows a simple example of generation of the compound vectors mentioned in the text. To this end, the chemical structure of acetaldehyde is shown along with its corresponding SMILES string and its composition in terms of atomic triads. One instance of the atomic triad H–C–H is boxed on the chemical structure of the molecule. The vector representing the properties of acetaldehyde regarding its degradability is assembled from its solubility, MW and the corresponding set of atomic triad frequencies as indicated.