Public Computational Chemistry Database Project
View & API
convert to 2D mol
convert to 3D mol
create QC in-files
search from CSV
- create QC files -
select force field
You can obtain input files for "Gaussian" and "GAMESS" quantum chemistry programs .
To obtain the 2D structues, please click the "Create" button.
Please write a SMILES representation for each row in the textbox
We can convert up to
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.
is employed in this conversion.