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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
The text was updated successfully, but these errors were encountered:
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How do you use this tool with your own data?
How do you use this tool with my own files?
Mar 20, 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".
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
The text was updated successfully, but these errors were encountered: