Fig. 2

Construction of atom pair fingerprint. When creating an atom pair fingerprint, following steps are performed for each pair of heavy atoms: 1) extraction of given pair of atoms and the shortest path between them; 2) encoding of descriptors (atom type and the number of bonds for both atoms and their topological distance); 3) conversion into bit strings; 4) concatenation of bit strings into one number; 5) hashing the number into the index space; 6) setting the corresponding position in the fingerprint to 1