Fig. 1
From: One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome
MAP4 atom pair encoding. The circular substructures around atoms j and k at radius r = 1 and r = 2 are written as SMILES placed in lexicographical order separated by the bond distance between the two atoms along the shortest path (blue). These character strings are the atom-pair molecular shingles for this atom-pair for r = 1 and r = 2