ChemDes

  Use SMILES to calculate molecular descriptors

  Upload file (Formats: *.smi, *.sdf)

• Usage: Click here for help when you meet a problem.
• Batch computing limit : 500 molecules at one time.
• Convert to 3D:
  • Check the option "Convert to 3D" if you wish to convert the 2D molecule to 3D molecule before computing descriptors. It is better to do this job using your own means than to rely on this software to do it. (You can obtain the 3D molecule via ChemMOP)
  • If you wish to compute 3D descriptors using molecule without 3D structure and check the option of 'No', ChemDes will force to use MM2 forcefield.
• Molecular descriptor library (Details>>>) :
  Autocorrelation descriptors (346)
  Basak descriptors (42)
  BCUT descriptors (6)
  Burden descriptors (96)
  Connectivity descriptors (56)
  Constitutional descriptors (120)
  E-state descriptors (489)
  Kappa descriptors (3)
  Molecular property descriptors (15)
  Quantum chemical descriptors (6)
  Topological descriptors (265)
  CPSA descriptors (29)
  RDF descriptors (210)
  Geometrical descriptors (21)
  WHIM descriptors (91)
  3D Autocorrelation descriptors (80)
• More information about PaDEL