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TableĀ 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
  1. A, B, C, D, E, F stands for Pybel, Chemopy, CDK, RDKit, PaDEL, and BlueDesc, respectively