guanjq/targetdiff

result to mol?

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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?