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The documentation for the MAEExtractor method lowest_energy_conformer() [starting line 184] is incorrect.
MAEExtractor
lowest_energy_conformer()
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), ...]
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
The text was updated successfully, but these errors were encountered:
Done as proposed.
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The documentation for the
MAEExtractor
methodlowest_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
Issue identified by @lukasturcani
The text was updated successfully, but these errors were encountered: