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Enhanced stereo labels on atropisomers are lost when opening molfiles #1182

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AlexanderSavelyev opened this issue Jul 19, 2023 · 0 comments · Fixed by #1215
Closed

Enhanced stereo labels on atropisomers are lost when opening molfiles #1182

AlexanderSavelyev opened this issue Jul 19, 2023 · 0 comments · Fixed by #1215
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@even1024
Labels
Bug Priority: High
Projects
Indigo
Milestone
Indigo-1.13.0-rc.2

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@AlexanderSavelyev
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AlexanderSavelyev commented Jul 19, 2023 •
edited by even1024

Steps to Reproduce

  1. Load the following molfile
  2. Save into molfile
  3. Save into Extended SMILES

atrop_enhanced_stereo.zip

Expected behavior
Stereo information for bond and atom is kept

Actual behavior
Enhanced stereo is removed

Solution:

Detect atropoisomeric pseudo-stereocenter with following steps:

  1. check if it belongs to ring
  2. check if it has any stereo-bond
  3. check if it has any rotation bond

#185522135
@AlexanderSavelyev AlexanderSavelyev added this to the Indigo-1.14.0-rc.1 milestone Jul 19, 2023
@Zhirnoff Zhirnoff added this to Product Backlog in Indigo via automation Jul 22, 2023
@even1024 even1024 self-assigned this Aug 1, 2023
@even1024 even1024 moved this from Product Backlog to To Do in Indigo Aug 3, 2023
@even1024 even1024 moved this from To Do to Done in Indigo Aug 8, 2023
@even1024 even1024 linked a pull request Aug 8, 2023 that will close this issue
Backmerge: #1182 Enhanced stereo labels on atropisomers are lost when opening molfiles #1215
Merged
even1024 added a commit that referenced this issue Aug 9, 2023
@even1024
#1182 Enhanced stereo labels on atropisomers are lost when opening mo…
4280281 
…lfiles (#1218)
even1024 added a commit that referenced this issue Aug 9, 2023
@even1024
Backmerge: #1182 Enhanced stereo labels on atropisomers are lost when…
c773384 
… opening molfiles (#1215)
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Assignees

@even1024 even1024

Labels
Bug Priority: High
Projects
Indigo
  
Done
Milestone
Indigo-1.13.0-rc.2
Development

Successfully merging a pull request may close this issue.

Backmerge: #1182 Enhanced stereo labels on atropisomers are lost when opening molfiles epam/Indigo
3 participants
@AlexanderSavelyev @even1024 @Zhirnoff