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Initialize Protein-->Tensor Functions #20

Merged
merged 14 commits into from
Nov 1, 2024
Merged

Initialize Protein-->Tensor Functions #20

merged 14 commits into from
Nov 1, 2024

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zachcp
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@zachcp zachcp commented Nov 1, 2024

Initial implementation of feature creation from AtomCollection.

trait LMPNNFeatures {
    fn featurize(&self, device: &Device) -> Result<LigandMPNNDataDict>;
    fn to_numeric_backbone_atoms(&self, device: &Device) -> Result<Tensor>; // [residues, N/CA/C/O, xyz]
    fn to_numeric_atom37(&self, device: &Device) -> Result<Tensor>; // [residues, N/CA/C/O....37, xyz]
    fn to_numeric_ligand_atoms(&self, device: &Device) -> Result<(Tensor, Tensor, Tensor)>; // ( positions , elements, mask )
}

impl LMPNNFeatures for AtomCollection {
...
}

@zachcp zachcp force-pushed the 20241031-features branch from b574d62 to 0216dd1 Compare November 1, 2024 16:05
@zachcp zachcp marked this pull request as ready for review November 1, 2024 16:44
@zachcp zachcp merged commit 38d7b83 into main Nov 1, 2024
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@zachcp zachcp mentioned this pull request Nov 1, 2024
@zachcp zachcp deleted the 20241031-features branch November 4, 2024 20:13
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