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Add/Remove explicit hydrogens OR dearomatize feature changes "!H" atoms to "Any atom" atoms #1543

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AlexeyGirin opened this issue Jan 14, 2024 · 2 comments
Open

Add/Remove explicit hydrogens OR dearomatize feature changes "!H" atoms to "Any atom" atoms #1543

AlexeyGirin opened this issue Jan 14, 2024 · 2 comments
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Priority: High query features phase II
Milestone
Refined Backlog

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@AlexeyGirin
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AlexeyGirin commented Jan 14, 2024 •
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Environment details (please complete the following information):

Describe the bug
Add/Remove explicit hydrogens OR aromatize/dearomatize feature changes "!H" atoms to "Any atom" atoms

Steps to Reproduce

  1. Load from file: NotH.zip (unzip first)
  2. Press Add/Remove explicit hydrogens button
    OR Press Press Dearomatize button (Ctrl+Alt+A)

image

Actual behavior
System changes "!H" atoms to "Any atom" atoms
image

Expected behavior
Doesn't change
@AlexeyGirin AlexeyGirin added this to the Query Features - Phase II milestone Jan 14, 2024
@AliaksandrDziarkach
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Works as designed.
'A' means 'any atom except hydrogen':
image

@AlexeyGirin AlexeyGirin mentioned this issue Jan 22, 2024
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@AlexeyGirin
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Should be fixed.
Atoms should not be changed

@AlexeyGirin AlexeyGirin removed their assignment Jan 23, 2024
@AlexeyGirin AlexeyGirin mentioned this issue Jan 25, 2024
Closed
@AlexeyGirin AlexeyGirin changed the title Add/Remove explicit hydrogens feature changes "!H" atoms to "Any atom" atoms Add/Remove explicit hydrogens OR aromatize/dearomatize feature changes "!H" atoms to "Any atom" atoms Jan 25, 2024
@AlexeyGirin AlexeyGirin changed the title Add/Remove explicit hydrogens OR aromatize/dearomatize feature changes "!H" atoms to "Any atom" atoms Add/Remove explicit hydrogens OR dearomatize feature changes "!H" atoms to "Any atom" atoms Jan 25, 2024
@github-project-automation github-project-automation bot moved this to Product Backlog in Indigo Aug 27, 2024
@AlexeyGirin AlexeyGirin removed the Bug label Jan 16, 2025
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Labels
Priority: High query features phase II
Projects
Indigo
Status: Product Backlog
Milestone
Refined Backlog
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@AliaksandrDziarkach @AlexeyGirin