Description
Uniqueness Check in a compound library between isotopic structures (e.g., deuterated) and non-isotopic structures does not identify isotopic compounds as duplicates of existing non-isotopic compounds, but it does identify non-isotopic structures as duplicates of existing isotopic compounds.
Cause
The material library is using the "Full" option for duplicate checking instead of the "Identity" option. This is a known software limitation when using the Full option.
Solution
- Set Uniqueness Check to Identity to ensure consistent duplicate detection for isotopic and non-isotopic structures.
- If continuing to use Full, include Chemical Name in Uniqueness Check as an AND option to avoid isotopic compounds being matched to non-isotopic entries.
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