Fig. 2. Calculation of reaction fingerprints for an exemplary reaction.

a Structural reaction fingerprints. Binary molecular fingerprints are calculated for each substrate and each product. The bitwise OR-function is applied to all substrates and also to all products. The resulting substrate and the resulting product vector are then concatenated. b Difference reaction fingerprints. Binary molecular fingerprints are calculated for each substrate and each product. All substrate fingerprint vectors are summed, and the same is done for all product fingerprint vectors. To create the difference fingerprint, the resulting product vector is subtracted from the substrate vector.