About Dataset

[chizhu]

how to prepare dataset (how to use Smina to deal with DUD-E dataset ) ?
could you show me an example？
many thanks!

[jaechanglim]

Sorry for the late response, we recently updated our codes. We performed docking calculations using Smina. you can see here (https://github.com/mwojcikowski/smina) how to use Smina

[Mathlida]

After docking, how to get the pickle file in the data folder (https://github.com/jaechanglim/GNN_DTI/tree/master/data) from pdb file? Thank you! @jaechanglim

[jaechanglim]

Please see this issue (#2)