All the proposed models were trained on three kinds of charge datasets, including RESP,
AM1-BCC and DDEC charges.
As for the DDEC charge, we provided two dielectric constants for modeling atomic charges of small
molecules in different environment, the protein (ε=4) and the solvent (ε=78). The recommended number of
molecules (or files) for each submission should be limited to <5000 for the DAC method and <300 for
the APD method. It should be noted that the maximum number of atoms of a given molecule supported by
the DAC method is 65. Thus, a given molecule will be ignored for computation if its atoms exceed 65. And the maximum number of atoms of a given molecule supported by
the SAC method is un-limited.
In the Files tab, users can submit their local mol2 or sdf files. In the Draw tab, users can submit their jobs by drawing a molecular graph or inputing a SMILES.