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Patch/fixes mar8#1165

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egonw merged 2 commits intomainfrom
patch/fixes-mar8
Mar 8, 2025
Merged

Patch/fixes mar8#1165
egonw merged 2 commits intomainfrom
patch/fixes-mar8

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@johnmay
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@johnmay johnmay commented Mar 8, 2025

Two minor things I noticed while prepping slides for UGM.

johnmay added 2 commits March 8, 2025 11:35
When we have missing ligands from SMARTS we need to insert placeholder (the central/focus atom) into the neighbour list. Since square planar has the same number as tetrahedral there was some incorrect logic about where the missing neighbours go. There was an optimisation for tetrahedrals with one missing neighbour but this logic was not correct for SP which also has 4 neighbours.
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sonarqubecloud bot commented Mar 8, 2025

@egonw egonw merged commit 6ea9f4d into main Mar 8, 2025
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@johnmay johnmay deleted the patch/fixes-mar8 branch March 3, 2026 13:54
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2 participants