epam / epam/Indigo

No-stereo-labels (stereochemistry around a double bond)

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#2,672 0 comments 0 reactions 0 assignees View on GitHub
Ljubica found bugs Severity: High
Dominant language
C++
Stars
406
Forks
134
Avg merge
2d 11h
Merged PRs (30d)
24

Description

**Steps to Reproduce**
1. Go to Ketcher micromolecules mode
2. Draw the following structures
![image](https://github.com/epam/ketcher/assets/169887211/888849a6-1f94-4ef8-bd9e-8379788e60b2)
3. Select calculate CIP
4. Copy and paste the last two structures
5. Select calculate CIP

**Actual behavior**

Ketcher doesn't assign a stereo-label to the molecules in the 4th column. The user copies the 4th column and pastes it as 5th column. After the user selects calculate CIP, labels are assigned to the 4th column, but not to the 5th.
https://github.com/epam/ketcher/assets/169887211/a8619d4c-4805-497c-962c-c1588e030c58

**Expected behavior**

After the user selects calculate CIP, every double bond that can be labeled with (E)/(Z) (exhibits double-bond stereoisomerism) should be labeled with (E) or (Z).

**Ketcher version v2.22.0**

Contributor guide

No contributing guide indexed for this repository

Research direction

Reproduce the issue in Ketcher micromolecules mode using the structures shown in the linked images. Start at the calculate CIP entry point and trace how copied and pasted double bonds are handled. Done means every eligible double bond receives an (E) or (Z) label after CIP calculation, including the pasted structures.

Written by the indexing model from the issue text.

Assessment

Tech stack
cpp
Domain
tooling
Issue type
Bug
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Mostly clear
Newbie friendliness
35/100

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