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.
• About the forcefield : The BlueDesc works on 3D structure only. Here, we provide two methods. Users can upload the '*.sdf' file with 3D structures, or upload the '*.smi' file and choose one forcefield to optimize them. (a quick local optimization from Pybel is carried out with 500 steps and the chosen forcefield.) .
• Molecular descriptor library (Details>>>) :
  Autocorrelation descriptors (10)
  Connectivity descriptors (42)
  Constitutional descriptors (33)
  Molecular property descriptors (8)
  Topological descriptors (24)
  Geometrical descriptors (11)
  CPSA descriptors (29)
  WHIM descriptors (17)
• More information about BlueDesc