ChemDes

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

  Chemopy 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 :
    • Limit:500 molecules at one time.
    • If you compute 3D molecular descriptors, ChemDes will use the MOPAC software as default to optimize each molecule. This is a time consuming task. To avoid the session-timeout, we suggest you the number of molecules uploaded should be no more than 100.
  • Molecular descriptor library (Details>>>) :
    • Constitutional descriptors (30)
    • 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)
    • Geometric descriptors (12)
    • CPSA descriptors (30)
    • RDF descriptors (180)
    • MoRSE descriptors (210)
  • More information about PaDEL

Visits since Mar 3, 2015

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