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[gchemist]

Dear katerinavr,

In the rank_pairs function of app.py, the returned df contains multiple rows with scores and uncertainties, even when just one pair of smiles is provided. Should I assume that the first row contains the valid score and uncertainty?

Thanks for your help.

[katerinavr]

Hi,

Could you please provide a screenshot or a sample input which I can use to reproduce what you described? At the moment, when I input a single pair, there is only one row in the resulting dataframe.

Kind Regards

[gchemist]

Hi,

Thanks for the prompt reply. Please find attached an example of a df with multiple rows.

[katerinavr]

Hello,

Could you please try to update with the latest version of the code on the repository as this issue has been resolved previously.
I get only one row when running your example:

Kind regards