Table 1 The list of molecular descriptors covered by ChemDes
From: ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation
Type of descriptors | Dimension | Number of descriptors | The origin of features |
|---|---|---|---|
Constitutional descriptors | 1 | 309 | A, B, C, D, E, F |
Molecular format descriptors | 1 | 6 | A |
Autocorrelation descriptors | 2 | 467 | C, B, E, F |
Basak descriptors | 2 | 63 | B, E |
BCUT descriptors | 2 | 12 | C, E |
Burden descriptors | 2 | 160 | B, E |
Connectivity descriptors | 2 | 194 | C, B, D, E, F |
E-state descriptors | 2 | 734 | B, E |
Kappa descriptors | 2 | 92 | C, B, E |
Molecular property descriptors | 2 | 55 | A, B, C, D, E, F |
Quantum chemical descriptors | 2 | 7 | C, E |
Topological descriptors | 2 | 376 | B, C, D, E, F |
MOE-type descriptors | 2 | 118 | B, D |
Charge descriptors | 2 | 25 | B |
3D Autocorrelation descriptors | 3 | 80 | E |
CPSA descriptors | 3 | 116 | B, C, E, F |
RDF descriptors | 3 | 390 | B, E |
Geometrical descriptors | 3 | 62 | B, C, E, F |
MoRSE descriptors | 3 | 210 | B |
WHIM descriptors | 3 | 195 | B, C, E, F |