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Training new pocket representation #135

Merged
merged 11 commits into from
Sep 15, 2024
Merged

Training new pocket representation #135

merged 11 commits into from
Sep 15, 2024

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jyaacoub
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@jyaacoub jyaacoub commented Aug 7, 2024

resolves #103

jyaacoub and others added 7 commits August 2, 2024 17:34
… index renumbering #103

- Had to make some modifications since edge index needs to be updated after applying the mask so that it still points to the right nodes and we dont get something like an "IndexError" for being out of bounds

- Also error due to not removing all proteins without pocket sequences (line 216 saved the old dataset instead of the new one).

- Successfully built pocket datasets for davis and kiba

#131 #103
Aflow still underperforms here...
@jyaacoub jyaacoub marked this pull request as draft August 12, 2024 18:34
@jyaacoub jyaacoub marked this pull request as ready for review September 15, 2024 01:33
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ltgm

@jyaacoub jyaacoub merged commit ef9ac0f into main Sep 15, 2024
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Pocket representation
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