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Rewrite CIF saving logic. #53

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Rewrite CIF saving logic. #53

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arogozhnikov
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@arogozhnikov arogozhnikov commented Sep 17, 2024 •
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I put this on hold until confirmed we want to use CIF, see #52

Description

  • minimize logic, delete unused fields
  • enforce all tensors are on CPU
  • delete PdbAtom
  • fix Het flag for ligans
  • rename ligand atoms during creation, remove renaming step
  • fix logic if plddts are not provided
  • delete PdbExporting

Test plan

Logic was confirmed by diffing before/after CIF outputs on default test example

@arogozhnikov arogozhnikov mentioned this pull request Dec 9, 2024
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this PR is stall, closing in favor of #233

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@jacquesboitreaud jacquesboitreaud Awaiting requested review from jacquesboitreaud

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