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Data preprocessing with coarse graining does not seem to work #31
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Hi Stratis, |
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Following the readme instructions I have downloaded the crossdocked, unzipped it and am trying to run the preprocessing script on it with and without the flag
--ca_only
.Running
runs without errors, but running
fails, giving the error
It looks like in the second case, the script is failing to find certain entries in the amino acid dict and is skipping all protein-ligand complexes, resulting in an empty list for
lig_coords
which can't be concatenated. Looking at thedataset_params
dictionary, it seems that there's two sets of preprocessing parameter settingscrossdock_full
andcrossdock
. Changing line 24 in the preprocessing script fromdataset_info = dataset_params['crossdock_full']
todataset_info = dataset_params['crossdock']
and running the preprocessing with--ca_only
works without any errors, but I'm not sure the resulting data is correctly preprocessed. Is there something wrong with the preprocessing script or am I doing something wrong on my side?The text was updated successfully, but these errors were encountered: