AMBITDatabase HELP

Descriptors calculation (last revision - 14 June 2007)

Following descriptors can be calculated

  1. CarbonConnectivityOrderOneDescriptor
  2. RotatableBondsCountDescriptor   
  3.  CarbonConnectivityOrderZeroDescriptor
  4. Max Diameter
  5. PetitjeanNumberDescriptor
  6. LargestPiSystemDescriptor
  7. Planarity
  8. LargestChainDescriptor
  9. LongestAliphaticChainDescriptor
  10. RuleOfFiveDescriptor
  11. ValenceConnectivityOrderOneDescriptor
  12. HbondAcceptorCountDescriptor
  13. WeightDescriptor  (Molecular weight)
  14. ValenceCarbonConnectivityOrderZeroDescriptor
  15. Molecule Length
  16. ValenceCarbonConnectivityOrderOneDescriptor
  17. Spherosity descriptor
  18. ApolDescriptor
  19. ConnectivityOrderOneDescriptor
  20. HbondDonorCountDescriptor
  21. VadjMaDescriptor
  22. AromaticAtomsCountDescriptor
  23. ZagrebIndexDescriptor
  24. XlogPDescriptor
  25. BpolDescriptor
  26. TPSADescriptor
  27. AromaticBondsCountDescriptor
  28. EccentricConnectivityIndexDescriptor

Developed (2006,2007) by Joanna Jaworska and Nina Jeliazkova for CEFIC-LRI