[QUESTION]: Way to get the inputs back out from train_test_split_molecules? about astartes

[kspieks]

Thanks for your question. The behavior is expected in the current implementation since the return_indices flag will override the output so it only returns indices rather than indices and original X input (SMILES strings in this case). Code snippet

if return_indices:
        if val_idxs.any():
            return train_idxs, val_idxs, test_idxs
        else:
            return train_idxs, test_idxs

So it appears there is currently no option to get both outputs in one run. I'll discuss with @JacksonBurns this week about how/if we want to redesign this.

[kspieks]

Closing for now but feel free to open a new issue with any other questions :)