ChemDes

An integrated web-based platform for molecular descriptor and fingerprint computation

  Molecular descriptors library

Source Dimension Descriptors Description
Chemopy 1
  • Constitutional descriptors (30)
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2
  • Connectivity descriptors (44)
  • Basak descriptors (21)
  • Topology descriptors (35)
  • Kappa descriptors (7)
  • Burden descriptors (64)
  • E-state descriptors (245)
  • Moran autocorrelation descriptors (32)
  • Geary autocorrelation descriptors (32)
  • Molecular property descriptors (6)
  • Moreau-Broto autocorrelation descriptors (32)
  • Charge descriptors (25)
  • MOE-type descriptors (60)
3
  • Geometric descriptors (12)
  • CPSA descriptors (30)
  • WHIM descriptors (70)
  • RDF descriptors (180)
  • MoRSE descriptors (210)
BlueDesc 1
  • Constitutional descriptors (33)
 Details>>
2
  • Autocorrelation descriptors (10)
  • Connectivity descriptors (42)
  • Molecular property descriptors (9)
  • Topological descriptors (24)
3
  • Geometrical descriptors (11)
  • CPSA descriptors (28)
  • WHIM descriptors (17)
RDKit 1
  • Constitutional descriptors (106)
 Details>>
2
  • Connectivity descriptors (12)
  • MOE-type descriptors (58)
  • Molecular property descriptors (5)
  • Topological descriptors (15)
CDK 1
  • Constitutional descriptors (10)
 Details>>
2
  • Autocorrelation descriptors (15)
  • Connectivity descriptors (40)
  • BCUT descriptors (6)
  • Kappa descriptors (82)
  • Molecular property descriptors (12)
  • Topological descriptors (45)
3
  • WHIM descriptors (17)
  • CPSA descriptors (29)
  • Geometrical descriptors (18)
  • Quantum chemical descriptors (1)
Pybel 1
  • Constitutional descriptors (10)
  • Molecular formats descriptors (6)
 Details>>
2
  • Molecular property descriptors (8)
PaDEL 1
  • Constitutional descriptors (120)
 Details>>
2
  • Autocorrelation descriptors (346)
  • Basak descriptors (42)
  • BCUT descriptors (6)
  • Burden descriptors (96)
  • Connectivity descriptors (56)
  • E-state descriptors (489)
  • Kappa descriptors (3)
  • Molecular property descriptors (15)
  • Quantum chemical descriptors (6)
  • Topological descriptors (265)
3
  • CPSA descriptors (29)
  • RDF descriptors (210)
  • Geometrical descriptors (21)
  • WHIM descriptors (91)
  • 3D Autocorrelation descriptors (80)

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