Update

.gitignore

@@ -130,3 +130,4 @@ dmypy.json
 
 .DS_Store
 /logs*
+/outputs*

data/README.md

@@ -1,10 +1,4 @@
 # Datasets
 
-- Datasets and splits are available at: [https://drive.google.com/drive/folders/1CzwxmTpjbrt83z_wBzcQncq84OVDPurM](https://drive.google.com/drive/folders/1CzwxmTpjbrt83z_wBzcQncq84OVDPurM)
-- Please download both `crossdocked_pocket10.tar.gz` and `split_by_name.pt` from the link above.
-- Then, extract `crossdocked_pocket10.tar.gz` here.
-
-
-- `test_list.tsv` is a readable list of protein-ligand pairs.
-
-
+1. Download the dataset archive `crossdocked_pocket10.tar.gz` and the split file `split_by_name.pt` from [this link](https://drive.google.com/drive/folders/1CzwxmTpjbrt83z_wBzcQncq84OVDPurM).
+2. Extract the TAR archive using the command: `tar -xzvf crossdocked_pocket10.tar.gz`.

models/sample_grid.py

@@ -103,7 +103,11 @@ def grid_refine(pos_init, batch, model, radius=0.5, resolution=0.1, device=None)
                 y_flat = y_cls.flatten()
                 p = (y_flat - y_flat.logsumexp(dim=0)).exp()
                 p_argmax = torch.multinomial(p, 1)[0]
-                pos_idx, type_idx = p_argmax // y_cls.size(1), p_argmax % y_cls.size(1)
+
+                # pos_idx, type_idx = p_argmax // y_cls.size(1), p_argmax % y_cls.size(1)   
+                # [NOTE] operator // is deprecated by the latest version of PyTorch, use the following torch.div instead
+                pos_idx = torch.div(p_argmax, y_cls.size(1), rounding_mode='floor')
+                type_idx = p_argmax % y_cls.size(1)
 
                 pos_refined.append(pos_query[pos_idx].view(1, 3))
                 y_cls_refined.append(y_cls[pos_idx].view(1, -1))