ChemDes

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

  BlueDesc Descriptor Calculator

  Use SMILES to calculate molecular descriptors

Example Draw

  Upload file (Formats: *.smi, *.sdf)

Example


Note:
  • 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

Visits since Mar 3, 2015

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