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Enable App Domain Assessment on Model Page (#45)

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Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#45
This commit is contained in:
jebus
2025-08-12 09:02:11 +12:00
parent ec52b8872d
commit 1267ca8ace
5 changed files with 264 additions and 18 deletions
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20
epdb/views.py
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@ -680,7 +680,7 @@ def package_model(request, package_uuid, model_uuid):
elif request.GET.get('app-domain-assessment', False):
smiles = request.GET['smiles']
stand_smiles = FormatConverter.standardize(smiles)
app_domain_assessment = current_model.app_domain.assess(stand_smiles)
app_domain_assessment = current_model.app_domain.assess(stand_smiles)[0]
return JsonResponse(app_domain_assessment, safe=False)
context = get_base_context(request)
@ -1048,6 +1048,24 @@ def package_rule(request, package_uuid, rule_uuid):
if request.method == 'GET':
context = get_base_context(request)
if smiles := request.GET.get('smiles', False):
stand_smiles = FormatConverter.standardize(smiles)
res = current_rule.apply(stand_smiles)
if len(res) > 1:
logger.info(f"Rule {current_rule.uuid} returned multiple product sets on {smiles}, picking the first one.")
smirks = f"{stand_smiles}>>{'.'.join(sorted(res[0]))}"
# Usually the functional groups are a mapping of fg -> count
# As we are doing it on the fly here fake a high count to ensure that its properly highlighted
educt_functional_groups = {x: 1000 for x in current_rule.reactants_smarts}
product_functional_groups = {x: 1000 for x in current_rule.products_smarts}
return HttpResponse(
IndigoUtils.smirks_to_svg(smirks, False, 0, 0,
educt_functional_groups=educt_functional_groups,
product_functional_groups=product_functional_groups),
content_type='image/svg+xml')
context['title'] = f'enviPath - {current_package.name} - {current_rule.name}'
context['meta']['current_package'] = current_package