jebus/enviPy-bayer
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adjusted migration

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Initial bayer app

Show Pack Classification

Adjusted docker compose to bayer specifics

Adjusted Dockerfile for Bayer

Adding secret flags to group, add secret pools to packages

Adjusted View for Package creation

Prep configs, added Package Create Modal

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This commit is contained in:
Tim Lorsbach
2026-03-06 15:15:08 +01:00
parent 1e43c298d2
commit d9530ce755
63 changed files with 2657 additions and 2871 deletions
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24
epdb/models.py
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@ -204,6 +204,7 @@ class Group(TimeStampedModel):
name = models.TextField(blank=False, null=False, verbose_name="Group name")
owner = models.ForeignKey("User", verbose_name="Group Owner", on_delete=models.CASCADE)
public = models.BooleanField(verbose_name="Public Group", default=False)
secret = models.BooleanField(verbose_name="Secret Group", default=False)
description = models.TextField(
blank=False, null=False, verbose_name="Descriptions", default="no description"
)
@ -867,18 +868,25 @@ class Compound(
standardized_smiles = FormatConverter.standardize(smiles, remove_stereo=True)
subclasses = CompoundStructure.__subclasses__()
qs = CompoundStructure.objects.filter(smiles=smiles, compound__package=package)
if subclasses:
qs = qs.not_instance_of(*subclasses)
# Check if we find a direct match for a given SMILES
if CompoundStructure.objects.filter(smiles=smiles, compound__package=package).exists():
return CompoundStructure.objects.get(smiles=smiles, compound__package=package).compound
if qs.exists():
return qs.first().compound
qs = CompoundStructure.objects.filter(smiles=standardized_smiles, compound__package=package)
if subclasses:
qs = qs.not_instance_of(*subclasses)
# Check if we can find the standardized one
if CompoundStructure.objects.filter(
smiles=standardized_smiles, compound__package=package
).exists():
if qs.exists():
# TODO should we add a structure?
return CompoundStructure.objects.get(
smiles=standardized_smiles, compound__package=package
).compound
return qs.first().compound
# Generate Compound
c = Compound()