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.