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[Fix] Compound Grouping, Identity prediction of enviFormer, Setting params (#337)

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Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#337
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jebus
2026-02-20 10:14:28 +13:00
parent 0ff046363c
commit d2c2e643cb
8 changed files with 43 additions and 20 deletions
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6
utilities/chem.py
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@ -474,7 +474,7 @@ class FormatConverter(object):
for smi in l_smiles:
try:
smi = FormatConverter.standardize(
smi, canonicalize_tautomers=canonicalize_tautomers
smi, remove_stereo=True, canonicalize_tautomers=canonicalize_tautomers
)
except Exception:
# :shrug:
@ -488,7 +488,9 @@ class FormatConverter(object):
if standardize:
for smi in r_smiles:
try:
smi = FormatConverter.standardize(smi)
smi = FormatConverter.standardize(
smi, remove_stereo=True, canonicalize_tautomers=canonicalize_tautomers
)
except Exception:
# :shrug:
# logger.debug(f'Standardizing SMILES failed for {smi}')