gnina-torch
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Published
20 hours ago •
RMeli
RMeli
🔥 PyTorch implementation of GNINA scoring function for molecular docking
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gnina-torch issues
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I'm getting a strange error: `*** Error in 'python': free(): invalid pointer: 0x00002aaaffba8c40 ***` when trying to run GNINA from a separate file: I have a file `gnina_feat.py` with the...
Allow the use of`molgrid.FileMappedGninaTyper` and provide the following input parameters for consistency with published models: - [ ] `--ligmap` - [ ] `--recmap`
enhancement
The function https://github.com/RMeli/gnina-torch/blob/f8aecb6688ee359ee9499f0cb3019094ec7058a0/gnina/utils.py#L9-L33 is too simplistic. This function prints out all the CLI arguments to the log file, including the default ones. This might be confusing at times. For example,...
enhancement
problem