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[Fix] Catch Exception for Adding Structures / Show PubChem Substances (#168)

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Fixes #163
Fixes #165

Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#168
This commit is contained in:
jebus
2025-10-22 01:13:06 +13:00
parent 376fd65785
commit 819a94aced
3 changed files with 36 additions and 8 deletions
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13
epdb/models.py
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@ -310,7 +310,7 @@ class ExternalDatabase(TimeStampedModel):
},
{
"database": ExternalDatabase.objects.get(name="ChEBI"),
"placeholder": "ChEBI ID without prefix e.g. 12345",
"placeholder": "ChEBI ID without prefix e.g. 10576",
},
],
"structure": [
@ -328,7 +328,7 @@ class ExternalDatabase(TimeStampedModel):
},
{
"database": ExternalDatabase.objects.get(name="ChEBI"),
"placeholder": "ChEBI ID without prefix e.g. 12345",
"placeholder": "ChEBI ID without prefix e.g. 10576",
},
],
"reaction": [
@ -342,7 +342,7 @@ class ExternalDatabase(TimeStampedModel):
},
{
"database": ExternalDatabase.objects.get(name="UniProt"),
"placeholder": "Query ID for UniPro e.g. rhea:12345",
"placeholder": "Query ID for UniProt e.g. rhea:12345",
},
],
}
@ -477,7 +477,7 @@ class ChemicalIdentifierMixin(ExternalIdentifierMixin):
return self.add_external_identifier("CAS", cas_number)
def get_pubchem_identifiers(self):
return self.get_external_identifier("PubChem Compound") or self.get_external_identifier(
return self.get_external_identifier("PubChem Compound") | self.get_external_identifier(
"PubChem Substance"
)
@ -3043,6 +3043,7 @@ class EnviFormer(PackageBasedModel):
@cached_property
def model(self):
from enviformer import load
ckpt = os.path.join(s.MODEL_DIR, "enviformer", str(self.uuid), f"{self.uuid}.ckpt")
mod = load(device=s.ENVIFORMER_DEVICE, ckpt_path=ckpt)
return mod
@ -3062,7 +3063,9 @@ class EnviFormer(PackageBasedModel):
start = datetime.now()
products_list = self.model.predict_batch(canon_smiles)
end = datetime.now()
logger.info(f"Prediction took {(end - start).total_seconds():.2f} seconds. Got results {products_list}")
logger.info(
f"Prediction took {(end - start).total_seconds():.2f} seconds. Got results {products_list}"
)
results = []
for products in products_list: