8000 FIx #1183 InChITautomerGenerator on AtomContainer2 by johnmay · Pull Request #1184 · cdk/cdk · GitHub
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FIx #1183 InChITautomerGenerator on AtomContainer2 #1184

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Merged
merged 1 commit into from
Apr 11, 2025
Merged

FIx #1183 InChITautomerGenerator on AtomContainer2 #1184

merged 1 commit into from
Apr 11, 2025

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@johnmay johnmay commented Apr 10, 2025

The InChI tautomer generator deleted atom/bonds but not stereochemistry leaving the 'skeleton' in an invalid state. The simple fix was to clear the stereochemistry from the skeleton (it was retained on the input molecule). Rather than delete the atoms one by one inefficiently it is better to just create the skeleton as we need it.

The InChI tautomer generator deleted atom/bonds but not stereochemistry leaving the 'skeleton' in an invalid state. The simple fix was to clear the stereochemistry from the skeleton (it was retained on the input molecule). Rather than delete the atoms one by one inefficiently it is better to just create the skeleton as we need it.
@egonw egonw merged commit 9ee6f6a into main Apr 11, 2025
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