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Fix case for homomers resulting in errors (#183)
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chai_lab/data/dataset/msas/colabfold.py

Lines changed: 4 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -408,5 +408,7 @@ def generate_colabfold_msas(protein_seqs: list[str], msa_dir: Path):
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msa_path = msa_dir / expected_basename(protein_seq)
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assert not msa_path.exists()
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aligned_df.to_parquet(msa_path)
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if not msa_path.exists():
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# If we have a homomer, we might see the same chain multiple
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# times. The MSAs should be identical for each.
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aligned_df.to_parquet(msa_path)

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