How do you use this tool with my own files?

[CLG68]

Hi,

It is really not clear to me how this tool can be used to evaluate my own data. For ex, If I want to screen ligands (in mol2 or smiles) for the Muscarinic M3 receptor (in pdb: 4U15), How do I prepare these files to be compatible with your tool?

Thanks for your help

[CLG68]

python main_eval.py --data-dir [directory storing data hdf and csv files] --mlhdf-fn [hdf file name] --model-path [full path to model checkpoint file (.pth)] --complex-type [1: crystal, 2: docking]

to me it is not evident from your publication how do I get from a standard format such as a receptor in pdb and ligands in mol2 files and end up with "directory storing data hdf and csv files".