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[Feature] External Identifier/References

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Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#139
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jebus
2025-10-02 00:40:00 +13:00
parent 3f5bb76633
commit 7ad4112343
19 changed files with 9257 additions and 19 deletions
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4
utilities/ml.py
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@ -157,7 +157,7 @@ class Dataset:
for smi in prod_set:
try:
smi = FormatConverter.standardize(smi)
smi = FormatConverter.standardize(smi, remove_stereo=True)
except Exception:
# :shrug:
logger.debug(f'Standardizing SMILES failed for {smi}')
@ -185,7 +185,7 @@ class Dataset:
smi = cs.smiles
try:
smi = FormatConverter.standardize(smi)
smi = FormatConverter.standardize(smi, remove_stereo=True)
except Exception as e:
# :shrug:
logger.debug(f'Standardizing SMILES failed for {smi}')