Skip to main content


Springer Nature is making SARS-CoV-2 and COVID-19 research free. View research | View latest news | Sign up for updates

Figure 1 | Source Code for Biology and Medicine

Figure 1

From: [COMMODE] a large-scale database of molecular descriptors using compounds from PubChem

Figure 1

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.

Back to article page