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Add functions for calculating affinity matrix (both SOAP and FSC) #32

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jolaem opened this issue Apr 19, 2023 · 1 comment
Open

Add functions for calculating affinity matrix (both SOAP and FSC) #32

jolaem opened this issue Apr 19, 2023 · 1 comment
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enhancement New feature or request

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@jolaem
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jolaem commented Apr 19, 2023

These were so far created in separate scripts. Probably shouldn't be fully integrated with the training routines, but it would be good to add them in utils or somewhere similar so that users can crate them for their data (even if they might want to use another similarity function, for proteins FSC will always be useful).

@jolaem jolaem added the enhancement New feature or request label Apr 19, 2023
@marjanfamili
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This should be in tools

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