Fig. 3: Two example molecules, namely, octanoic acid and guaiacol are shown and the maximum common substructure between the two is calculated using RDKit57.
From: Odor prediction of whiskies based on their molecular composition
The same process is performed for each of the 390 molecules in the reference set. The resulting MCS result is compared to two molecules from the training dataset. The lack of presence of this MCS substructure in the second molecule means that it is assigned an applicability value of zero. This process is then repeated over all MCS substructures, and all molecules detected across each whisky sample to generate the feature applicability matrix shown. Image created with biorender.com.
