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more consistent handling of restricted species #2106

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ChrisBNEU opened this issue Apr 15, 2021 · 1 comment
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more consistent handling of restricted species #2106

ChrisBNEU opened this issue Apr 15, 2021 · 1 comment
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stale stale issue/PR as determined by actions bot Topic: Catalysis

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@ChrisBNEU
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ChrisBNEU commented Apr 15, 2021

Related to website issue 220. The specific issue with the website is fixed here. There are two bigger issues that were not addressed:

  1. we are generating an unpaired electron on the X atom for resonance structures:

image

2. We do not have consistent restrictions for certain surface species. Should there be a blanket ban on having radicals near the surface? how about charged species? The current system of applying restrictions when they cause problems is cumbersome, if we can make more general rules that will save us time in the future.
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This issue is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant issue, otherwise it will automatically be closed in 30 days.

@github-actions github-actions bot added the stale stale issue/PR as determined by actions bot label Jun 21, 2023
@ReactionMechanismGenerator ReactionMechanismGenerator locked and limited conversation to collaborators Jun 28, 2023
@ChrisBNEU ChrisBNEU converted this issue into discussion #2498 Jun 28, 2023

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