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Fix pdb exports and pytest #250

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Merged
mwinokan merged 2 commits into from
Jan 22, 2026
Merged

Fix pdb exports and pytest #250

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828c392
Download Fragalysis data when running pytest
Jnelen Jan 22, 2026
bf4985c
Implemented fix to ensure the correct ref_pdbs are exported, as sugge…
Jnelen Jan 22, 2026
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10 changes: 5 additions & 5 deletions hippo/animal.py
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Original file line number Diff line number Diff line change
Expand Up @@ -848,14 +848,14 @@ def load_sdf(
ref_str = row.get(reference_col)
if ref_str:
try:
reference = int(ref_str)
row_reference = int(ref_str)
except ValueError:
reference = inspiration_map[ref_str]
row_reference = inspiration_map[ref_str]
else:
reference = None
row_reference = None

elif isinstance(reference, Pose):
reference = reference.id
row_reference = reference.id

# metadata
metadata = {}
Expand Down Expand Up @@ -906,7 +906,7 @@ def load_sdf(
path=pose_path,
metadata=metadata,
inspiration_ids=inspiration_list,
reference_id=reference,
reference_id=row_reference,
mol=mol,
inchikey=inchikey,
smiles=smiles,
Expand Down
2 changes: 1 addition & 1 deletion tests/config.py
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Expand Up @@ -18,7 +18,7 @@
## CONFIGURE TESTS

CLEANUP = True
DOWNLOAD = False
DOWNLOAD = True
SETUP = True
ADD_HITS = True
SCAFFOLDS = True
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