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How do you use this tool with my own files? #14

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CLG68 opened this issue Mar 20, 2024 · 1 comment
Open

How do you use this tool with my own files? #14

CLG68 opened this issue Mar 20, 2024 · 1 comment

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@CLG68
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CLG68 commented Mar 20, 2024

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 CLG68 changed the title How do you use this tool with your own data? How do you use this tool with my own files? Mar 20, 2024
@CLG68
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CLG68 commented Apr 22, 2024

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".

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