Figure 1
From: [COMMODE] a large-scale database of molecular descriptors using compounds from PubChem
Database scheme for compounds. The main relation in COMMODE is the relation Compound including attributes loaded from PubChem. This relation is linked by using the PubChem identifier with one relation for each of the 15 groups of descriptors (B01-B10, B17, B18, B20-B22) calculated using DRAGON. Each group contains a variety of molecular descriptors (listed in Table 1). For simplification just the first six groups with their corresponding first four descriptors are shown here. Furthermore, the relation Error holds a Boolean value, which is true if a problem occurred using DRAGON for this molecule.