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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
This commit is contained in:
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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13
tests/test_ruleapplication.py
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@ -19,9 +19,8 @@ class RuleApplicationTest(TestCase):
@classmethod
def tearDownClass(cls):
from collections import Counter
# print(Counter(cls.error_smiles))
pass
print(f"\nTotal Errors across Rules {len(cls.error_smiles)}")
# print(cls.error_smiles)
def tearDown(self):
print(f"\nTotal errors {self.total_errors}")
@ -36,7 +35,7 @@ class RuleApplicationTest(TestCase):
for comp, ambit_prod in zip(bt_rule['compounds'], bt_rule['products']):
smi = comp['smiles']
products = FormatConverter.apply(smi, smirks, preprocess_smiles=True, bracketize=False)
products = FormatConverter.apply(smi, smirks)
all_rdkit_prods = []
for ps in products:
@ -53,15 +52,15 @@ class RuleApplicationTest(TestCase):
# TODO mode "intersection"
# partial_res = (len(set(ambit_smiles).intersection(set(rdkit_smiles))) > 0) or (len(ambit_smiles) == 0)
# FAILED (failures=42)
# FAILED (failures=33)
# TODO mode = "full ambit"
# partial_res = len(set(ambit_smiles).intersection(set(rdkit_smiles))) == len(ambit_smiles)
# FAILED (failures=52)
# FAILED (failures=44)
# TODO mode = "equality"
partial_res = set(ambit_smiles) == set(rdkit_smiles)
# FAILED (failures=71)
# FAILED (failures=64)
if len(ambit_smiles) and not partial_res:
print(f"""