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Error in documentation -- stko/utilities/utilities.py #153

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austin-mroz opened this issue May 18, 2022 · 1 comment
Closed

Error in documentation -- stko/utilities/utilities.py #153

austin-mroz opened this issue May 18, 2022 · 1 comment

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@austin-mroz
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austin-mroz commented May 18, 2022

The documentation for the MAEExtractor method lowest_energy_conformer() [starting line 184] is incorrect.

The returned tuple is ordered as [(energy, index)], not [(index, energy)] as is listed in the documentation.

Propose modifying line 200 to returned = [(123.1, 23), (143.89, 1), (150.6, 12), ...]

and modifying lines 202 - 203 to

Where each :class:`tuple` holds the energy of the
`n` lowest energy conformers and the id, respectively.

Issue identified by @lukasturcani

@andrewtarzia
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Done as proposed.

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