Public Computational Chemistry Database Project

- cal properties -


  • You can calculate several (simple) molecular properties from SMILES representations.
  • To obtain properties, please click the "Calculate" button.
  • Please write a SMILES representation for each row in the textbox
  • We can convert up to 2,000 entries at a time. (This restriction will be relaxed in the near future.)
  • You can input SMILES entries in the textbox from a file by using "Choose File".
  • You can use a CSV file in "Choose File". If a "SMILES" column exists in the file, its entries are read in the textbox.
  • The calculation results can be downloaded as a CSV file. The CSV file can be viewed in your programs such as MS-Excel.
    Or, you can check those by using "search from CSV".
  • If you need some quantum chemistry calculations, the function of "create QC in-files" may help you.
  • Open Babel is mainly employed in those calculations. We will plan to increase target properties in the future.