Public Computational Chemistry Database Project

- mol synthesis -


Synthesized molecules

Molecular fragments

  • You can synthesize molecules from several SMILES representations, by using those as species, through molecular decomposition and construction processes.
  • To synthesize molecules, please click the "Synthesis" button.
  • Please write a SMILES representation for each row in the textbox
  • 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.
  • Molecular fragments can be also used to synthesize molecules.
  • To use molecular fragments, you can input those together with SMILES representation in the textbox.
  • We prepared a sample file containing several functional groups. It might help you to synthesize molecules.
  • The 2D structure of synthesized molecules can be viewed by using "convert to 2D mol".
  • You can calculate several properties of synthesized molecules by using "cal properties".
  • If you need some quantum chemistry calculations, the function of "create QC in-files" may help you.
  • We can convert up to 1,000 entries at a time. (This restriction will be relaxed in the near future.)
  • The BRICS library of RDkit is employed in this synthesis.