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[Bug]: Conformational entropy #277
Description
Bug Report
Toluene and pyridine reported conformational entropy greater than 0 when because of the rigid rings we expect the conformational entropy to be 0.
To Reproduce
- CodeEntropy Version: 1.0.7
Activity
skfegan commentedon Feb 19, 2026
The problem was in the peak assignments. When there were two neighboring bins in the histogram with the same count, the code was treating them as two peaks when they should have been the same peak.