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This commit is contained in:
Tim Lorsbach
2026-04-21 10:26:35 +02:00
parent d9c8c9746d
commit 2e24666744
28 changed files with 653 additions and 69 deletions
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8
epdb/legacy_api.py
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@ -1958,13 +1958,16 @@ def add_pathway_edge(request, package_uuid, pathway_uuid, e: Form[CreateEdge]):
educts = []
products = []
subclasses = CompoundStructure.__subclasses__()
if e.edgeAsSmirks:
for ed in e.edgeAsSmirks.split(">>")[0].split("\\."):
stand_ed = FormatConverter.standardize(ed, remove_stereo=True)
educts.append(
Node.objects.get(
pathway=pw,
default_node_label=CompoundStructure.objects.get(
default_node_label=CompoundStructure.objects.not_instance_of(*subclasses).
get(
compound__package=p, smiles=stand_ed
).compound.default_structure,
)
@ -1975,7 +1978,8 @@ def add_pathway_edge(request, package_uuid, pathway_uuid, e: Form[CreateEdge]):
products.append(
Node.objects.get(
pathway=pw,
default_node_label=CompoundStructure.objects.get(
default_node_label=CompoundStructure.objects.not_instance_of(*subclasses).
get(
compound__package=p, smiles=stand_pr
).compound.default_structure,
)