The mmpdb algorithm (version 2) published by Dalke et al. (2018), which is freely available from the RDKit repository, was employed with default parameters. The program takes a set of SMILES of the compounds under analysis as input and outputs SMIRKS describing the molecular transformation for each MMP identified. In brief, it consists of a three-step-procedure: Firstly, the compounds in the data set are decomposed into fragments following a well-defined protocol to derive all possible constant and variable parts, secondly all fragments are indexed and systematically compared to identify common substructures. Lastly, the transformation rules are derived by evaluating all the MMPs with the same transformation (same variable A and B) at a specific environment radius and aggregation of the associated property changes.