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How to sample mols on all pockets of the test set of Crossdocked dataset? #25
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In addition, I have preprocessed the CrossDocked dataset in the same way as Pocket2Mol. |
Thanks for your interest in our work. The following command would work for crossdocked dataset as well for sampling over the test set
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Thanks! I'm using generate_ligands.py with a for-loop to do that. It works now. |
Hi, I would just like to add that this repository only contains checkpoints for BindingMOAD at the moment. Please keep this in mind when sampling molecules for the CrossDocked test set. |
Where can I get the checkpoint for the CrossDocked dataset? Can you upload it here? |
The following checkpoint https://github.com/arneschneuing/DiffSBDD/blob/main/checkpoints/full_atom.ckpt is only for BindingMOAD? However, I am using it to sample molecules for the CrossDocked test set right now. |
Yes, the model was trained on the Binding MOAD dataset |
Hi, I am trying to set DiffSBDD cond method as one of baselines in my work, I would like to sample mols given 100 pockets from the test set of Crossdocked dataset on my own machine. What can I do?
How can I specify --resi_list <list_of_pocket_residue_ids> or --ref_ligand :?
Does the following command only work for the Bindingmoad dataset? I only need to run your sample code on the test set of Crossdoced.
Could you please give me some instructions for my goal?
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