William Steele
William Steele
Hi wengong-jin Thanks for providing the code to this awesome paper! I had a question about the side chain coordinates. In the paper you say 'the docking module only predicts...
I am trying to create a snippet that will automatically generate the python class attribute assignment statements based on the init function arguments. i.e. ```python class MyClass: def __init__(self, arg1,...
Hi I ran the below command (had to fetch the pretrained model from the dMaSIF_colab repo) to test the site prediction accuracy and the ROC-AUC was on average of 0.62,...
Hi Thanks for making your code public. I want to run main_inference.py for site prediction. The only pretrained model you provide is this one for search prediction dMaSIF_search_3layer_12A_16dim when I...
The lightdock setup command does not recognise the element names in the lipid bilayer (BJ). ``` | lightdock3_setup.py 3x29_receptor_membrane.pdb 3x29_ligand.pdb --noxt --noh --membrane [lightdock3_setup] INFO: Ignoring OXT atoms [lightdock3_setup] INFO:...
**Is your feature request related to a problem? Please describe.** The TOML configuration format is becoming more popular and for many (including me) it is more readable than yaml. It...
When I run diffpack on an antibody design I generated from diffab, I get the above error and it writes nothing to disk and just exits. This is the pdb...
I think the code that maps amino acid types to one of the 168 dfire atom type ids has a bug in it. In the lightdock/scoring/fastdfire/driver.py file a `dfire_atom_types` list...