Hi @zjujdj ,
I am currently involved in the curation of the CAMP dataset. However, I have encountered some challenges along the way. I kindly request your guidance and assistance regarding these issues. Your expertise and support would be greatly appreciated.

Thank you for your attention and prompt response. I look forward to hearing from you soon.

我想问一下，为什么运行完一个epoch之后会出现这样的错误？
epoch:0 train_rmse:7.3017 valid_rmse:6.7257 time:48.230 s
Traceback (most recent call last):
File "D:/DT/InteractionGraphNet-master/codes/ign_train.py", line 184, in
valid_true, valid_pred, _ = run_a_eval_epoch(DTIModel, valid_dataloader, device)
File "D:/DT/InteractionGraphNet-master/codes/ign_train.py", line 54, in run_a_eval_epoch
outputs = model(bg, bg3)
File "F:\anaconda1\envs\torchcpu\lib\site-packages\torch\nn\modules\module.py", line 541, in call
result = self.forward(*input, **kwargs)
File "D:\DT\InteractionGraphNet-master\codes\model.py", line 409, in forward
atom_feats = bg.ndata.pop('h')
File "F:\anaconda1\envs\torchcpu\lib_collections_abc.py", line 795, in pop
value = self[key]
File "F:\anaconda1\envs\torchcpu\lib\site-packages\dgl\view.py", line 60, in getitem
return self._graph.get_n_repr(self._nodes)[key]
KeyError: 'h'

Dear zjujdj,

Thanks for providing such an interesting script for the scoring,

Could you write a simple tutorial for how to train VS models, it looks like the methods in the example are not suitable for VS model training

Hope to receive your reply!

When I tried to reproduce the result of the paper, I met some problems.
The graph of PDBbind crystal structure is generated by extracting 10A pocket with chimera as docked pose or just using the pdbcode_pocket.pdb file provided by PDBbind.
Besides, RDKIT is failed to read some sdf ligand file, how to solve it?
Thank you a lot!