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  Chemical Feature Calculator

  Upload file (Formats: *.smi, *.sdf) to calculate molecular descriptors



  Upload file (Format: *.sdf) to calculate fingerprints


  • Usage: Click here for help when you meet a problem.
  • Batch computing limit : 5,000 molecules at one time. If there are some very large molecules, please reduce the number in response to the situation.
  • Descriptors: By now, 783 descriptors of 14 categories and 10 types of molecular fingerprints from 'Chemopy' package(Cao, et al.) are available for "Feature Calculation". The CATS descriptors (a topological pharmacophore descriptor) was implemented by referring Thierry Langer,
  • More Descriptors: To get more kinds of descriptors, please visit ChemDes or BioTriangle.