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Run for MDAnalysis 2.5.0 #6

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cbouy opened this issue Aug 7, 2024 · 0 comments

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cbouy commented Aug 7, 2024

v2.5.0 introduced one change which should help with accuracy:

changed the sorting of heavy atoms when inferring bond orders and
charges: previously only based on the number of unpaired electrons, now
based on this and the number of heavy atom neighbors.

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