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Add empty options for atom charges and isotops #3339

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AlexanderSavelyev opened this issue Sep 19, 2023 · 1 comment · Fixed by #3392
Closed

Add empty options for atom charges and isotops #3339

AlexanderSavelyev opened this issue Sep 19, 2023 · 1 comment · Fixed by #3392
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@AKZhuk
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epic: smarts feature request
Milestone
Ketcher 2.16.0-rc.1

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@AlexanderSavelyev
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AlexanderSavelyev commented Sep 19, 2023 •
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Background
Current charge and isotope default value is 0 which makes it incorrect when using inside a SMARTS query

Solution

  • Add empty values for the charge and isotope (not specified)
  • Validation for charge should be integer, minimum -999, maximum 999
  • Validation for isotope: integer, minimum 0, maximum 999
  • isotope should be added for the SMARTS custom query using notation
  • e.g. if charge is 0 then customQuery = +0
  • atom = carbon and isotope=12 then customQuery = #6;12
  • atom = carbon, aromaticity=aliphatic and isotope=13 then customQuery = C;13
@AlexanderSavelyev AlexanderSavelyev added this to the Refined Backlog milestone Sep 19, 2023
AKZhuk added a commit that referenced this issue Oct 3, 2023
@AKZhuk
#3339 - Add empty options for atom charges and isotops
cc0a974
@AKZhuk AKZhuk linked a pull request Oct 3, 2023 that will close this issue
#3339 - Add empty options for atom charges and isotops #3392
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AKZhuk added a commit that referenced this issue Oct 3, 2023
@AKZhuk
#3339 - Add empty options for atom charges and isotops
d67131b 
- Fix failed tests
AKZhuk added a commit that referenced this issue Oct 4, 2023
@AKZhuk
#3339 - Add empty options for atom charges and isotops
2254d63 
- Fix pr comment
AKZhuk added a commit that referenced this issue Oct 4, 2023
@AKZhuk
#3339 - Add empty options for atom charges and isotops
10caeff 
- Fix pr comment
Nitvex pushed a commit that referenced this issue Oct 5, 2023
@AKZhuk
#3339 - Add empty options for atom charges and isotops (#3392)
13ab780 
* #3339 - Add empty options for atom charges and isotops

* #3339 - Add empty options for atom charges and isotops
- Fix failed tests

* #3339 - Add empty options for atom charges and isotops
- Fix pr comment
@ViktoriaTkacheva
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The isotope is displayed before the element – based on the examples in Solution, the isotope should be displayed after the element

2023-10-17_17h06_13.mp4

@AKZhuk AKZhuk modified the milestones: Ketcher 2.16.0-rc.1, SMART-Enhancement Oct 18, 2023
@Nitvex Nitvex modified the milestones: SMART Enhancement, Ketcher 2.16.0-rc.1 Oct 23, 2023
@urszula-gawlowska urszula-gawlowska mentioned this issue Nov 16, 2023
Closed
@github-project-automation github-project-automation bot moved this to Done in Ketcher Aug 27, 2024
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@AKZhuk AKZhuk

Labels
epic: smarts feature request
Projects
Ketcher
Status: Done
Milestone
Ketcher 2.16.0-rc.1
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Successfully merging a pull request may close this issue.

#3339 - Add empty options for atom charges and isotops epam/ketcher
4 participants
@AlexanderSavelyev @AKZhuk @Nitvex @ViktoriaTkacheva