For the first set, our goal was to have a small set of molecules with minimal complexity to test whether these tools could work as intended. Thus, this set was limited to molecules composed of carbon, oxygen, and hydrogen atoms, with only single bonds; that is, to alkanes, ethers, and alcohols and the compounds were drawn from the AlkEthOH compound set. The specific set of compounds used here comprises 42 molecules, with a total of 803 atoms. We refer to this minimal set as AlkEthOH in our results.