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Fix bond breaking (#46)

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Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#46
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jebus
2025-08-15 09:06:07 +12:00
parent 1267ca8ace
commit 3308d47071
4 changed files with 17 additions and 18 deletions
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6
migration/views.py
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@ -38,10 +38,8 @@ def migration(request):
res = True
for comp, ambit_prod in zip(bt_rule['compounds'], bt_rule['products']):
# if comp['smiles'] != 'CC1=C(C(=C(C=N1)CO)C=O)O':
# continue
products = FormatConverter.apply(comp['smiles'], smirks, preprocess_smiles=True, bracketize=False)
products = FormatConverter.apply(comp['smiles'], smirks)
all_rdkit_prods = []
for ps in products:
@ -130,7 +128,7 @@ def migration_detail(request, package_uuid, rule_uuid):
# if comp['smiles'] != 'CC1=C(C(=C(C=N1)CO)C=O)O':
# continue
products = FormatConverter.apply(comp['smiles'], smirks, preprocess_smiles=True, bracketize=False)
products = FormatConverter.apply(comp['smiles'], smirks)
all_rdkit_prods = []
for ps in products: