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Table 1 Groups of molecular descriptors

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

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
  1. 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.