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fix: avoid calling UpdatePropertyCache (#2322)
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Fix #2307.

<!-- This is an auto-generated comment: release notes by coderabbit.ai
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## Summary by CodeRabbit

- **Bug Fixes**
  - Improved error handling for molecule SMILES conversion
  - Enhanced molecule name and isomer identification logic

Note: These changes are primarily internal improvements to the molecule
processing functionality, which may provide more robust handling of
chemical data conversions.

<!-- end of auto-generated comment: release notes by coderabbit.ai -->

Signed-off-by: Jinzhe Zeng <[email protected]>
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njzjz authored Jan 5, 2025
1 parent dfcf8a8 commit 13be57d
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1 change: 0 additions & 1 deletion reacnetgenerator/_path.py
Original file line number Diff line number Diff line change
Expand Up @@ -267,7 +267,6 @@ def convertSMILES(self, atoms, bonds):
# https://github.com/rdkit/rdkit/discussions/6613#discussioncomment-6688021
for a in m.GetAtoms(): # type:ignore
a.SetNoImplicit(True)
a.UpdatePropertyCache()
name = Chem.MolToSmiles(m)
return self._re(name)

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