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Remove duplicate templates; fail tests on duplicates or blank lines #27

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ricrogz wants to merge 2 commits into from
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Remove duplicate templates; fail tests on duplicates or blank lines #27

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a31930e
remove duplicate templates
ricrogz Jul 14, 2026
e7322ed
fail tests on blank lines, duplicates
ricrogz Jul 14, 2026
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3 changes: 2 additions & 1 deletion checks/common_code.py
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Original file line number Diff line number Diff line change
Expand Up @@ -3,6 +3,7 @@ def load_templates():
for i, line in enumerate(f, 1):
cxsmiles = line.strip()
if not cxsmiles:
continue
raise ValueError(f"Empty line at line {i} in templates.smi; "
"empty/blank lines are not allowed.")
smiles = cxsmiles.split('|', 1)[0]
yield i, smiles, cxsmiles
6 changes: 2 additions & 4 deletions checks/test_duplicates.py
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Original file line number Diff line number Diff line change
@@ -1,10 +1,8 @@
import pytest
from common_code import load_templates
from rdkit import Chem
from rdkit.Chem import RegistrationHash


@pytest.mark.xfail(reason='we know we have some duplicates')
def test_check_duplicates():
"""
Check if there are any duplicate templates.
Expand All @@ -17,8 +15,8 @@ def test_check_duplicates():
duplicates = 0
for i, smiles, cxsmiles in load_templates():
mol = Chem.MolFromSmiles(cxsmiles)
mol_layers = RegistrationHash.GetMolLayers(
mol, enable_tautomer_hash_v2=True)
mol_layers = RegistrationHash.GetMolLayers(mol,
enable_tautomer_hash_v2=True)
mol_hash = RegistrationHash.GetMolHash(mol_layers)
if (seen := all_templates.get(mol_hash, None)) is not None:
seen_idx, seen_smiles = seen
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2 changes: 1 addition & 1 deletion src/update_gallery.py
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Original file line number Diff line number Diff line change
Expand Up @@ -26,7 +26,7 @@ def generate_gallery(templates):
with open(gallery_file, 'w') as f:
f.write('# Templates\n\n')
for smiles, img in templates:
f.write(f'![{smiles}]({img})')
f.write(f'![{smiles}]({img})\n')


def clean_up_imgs(templates):
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