result to mol?
Closed this issue · 0 comments
orgw commented
Hi, thanks for the code.
result = {
'data': data,
'pred_ligand_pos': pred_pos,
'pred_ligand_v': pred_v,
'pred_ligand_pos_traj': pred_pos_traj,
'pred_ligand_v_traj': pred_v_traj,
'time': time_list
}
how would you get rdkit mol from the results?