Fig. 1
From: Application of deep metric learning to molecular graph similarity
A comparison of the Reduced Graph (RG), Bemis-Murcko graph (GF) and detailed frames (DF) clusters. The numbers after the character show the cluster. RG1 is a cluster of aromatic ring containing compound which contain hydrogen bond donor and acceptor. RG2 are aliphatic rings with hydrogen bond donors, RG3 are aliphatic rings without feature. There are only two graph frame clusters: 5-membered rings (GF1) and 6-membered rings (GF2). Detailed frames are only identical, if the compounds differ in ring substituents connected to rings with single bonds (DF5 and DF7)