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Add additional arguments to ETKDG optimizer #126

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stevenkbennett opened this issue Nov 3, 2021 · 4 comments
Open

Add additional arguments to ETKDG optimizer #126

stevenkbennett opened this issue Nov 3, 2021 · 4 comments
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@stevenkbennett
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enhancement New feature or request

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@stevenkbennett
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Currently ETKDG only takes random_seed as an argument. Would be better if it could also take additional arguments for generating conformers.
@andrewtarzia
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Agreed.
Also, what do you think of presets that match the different versions from the different papers?

@andrewtarzia andrewtarzia added the enhancement New feature or request label Nov 3, 2021
@stevenkbennett
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Were you thinking presets as different classes or as different arguments for the same optimizer?

@andrewtarzia
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Would say arguments

@andrewtarzia
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Make sure this papers features are implemented:: https://pubs.acs.org/doi/abs/10.1021/acs.jcim.0c00025

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