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Fix cif writing logic for multiple ligands #247

Merged
merged 5 commits into from
Dec 12, 2024
Merged

Fix cif writing logic for multiple ligands #247

merged 5 commits into from
Dec 12, 2024

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wukevin
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@wukevin wukevin commented Dec 12, 2024

Description

  • Use asym IDs for entity names
  • Create unique ligand chemical components

Motivation

Fixes #245

Test plan

Tested locally.

@wukevin wukevin requested a review from arogozhnikov December 12, 2024 20:07
arogozhnikov
arogozhnikov reviewed Dec 12, 2024
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thanks for fixing!

chai_lab/data/io/cif_utils.py Outdated Show resolved Hide resolved
@wukevin wukevin merged commit a54c6bd into main Dec 12, 2024
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@wukevin wukevin deleted the kevin/cif-fix branch December 12, 2024 22:02
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Duplicate entity found
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@wukevin @arogozhnikov