We have generated the GAMESS input file with the Gamess module. In short, the module converts the SMILES string into a 3D coordinate file using the Python library Pybel 32 , a Python wrapper for the OpenBabel 33 toolkit. The 3D coordinate file is generated by OpenBabel with geometry optimization using the classical Universal Force Field 34 with 5000 maximum optimization steps. The 3D coordinate file specifies the coordinates and chemical identity of each atom within the monomer. Finally, the Gamess module constructs the GAMESS input file by merging the keywords with the 3D coordinates in xyz format.