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

Table 1 Groups of molecular descriptors

Group	Name of the group	Number of descriptors
B01	Constitutional descriptors	48
B02	Topological descriptors	119
B03	Walk and path counts	47
B04	Connectivity indices	33
B05	Information indices	47
B06	2D Autocorrelations	96
B07	Edge adjacency indices	107
B08	Burden eigenvalue descriptors	64
B09	Topological charge indices	21
B10	Eigenvalue-based indices	44
B17	Functional group counts	154
B18	Atom-centered fragments	120
B20	Molecular properties	29
B21	2D binary fingerprints	780
B22	2D frequency fingerprints	780

This table lists the different groups for all computed molecular descriptors created by DRAGON. In total 2,489 molecular descriptors were calculated and integrated into COMMODE.

ISSN: 1751-0473