Processing pdb data to get data for 3D CNN

[yuanqidu]

Thanks for the nice benchmark!

I am wondering how we could prepare data for 3D CNN, is there any function that generates density for it?

[xuzhang5788]

I also have the same question. I am interested in the LBA problems. Not only 3D CNN, for other models ENN, GNN, how to prepare our own training dataset from the pair of protein's name and ligand's SMILES. Many thanks!