Question about the input feature of pockets

[violet-sto]

Hi,

I have two questions about the input features of pockets.

1. For 'side', I think it means whether the atom is in the side chain. So, I do not understand why the value is 0, 1, and 2.
2. For 'residue', it only shows the index of residue (e.g., D190, C315). I think the name of residue (e.g., ARG, PHE) is a more commonly used feature. I want to know how can I convert the index to a name.

Thanks

[Naplessss]

Currently, side and residue info are not used in unimol pocket pretrain models, and we retain those features for further research. For question 1, you can reference this:

main_atoms = ['N', 'CA', 'C', 'O']
def judge_side(atom):
    if atom in main_atoms:
        return 0
    elif atom in ['H']:
        return 2
    else:
        return 1   # side chain

For question 2, residue is constructed with chain id and residue number from pdb file. Sorry for name info missing, we will add and update soon.

[violet-sto]

Thanks for your reply! When the file will be updated, and can you remind me if it is updated?