epam / epam/Indigo

Add/Remove hydrogens for atom connected to Single Up/Single Down/Single Up/Down bonds causes indigo exception

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Hydrogens Priority: Medium
Dominant language
C++
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Forks
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Avg merge
2d 11h
Merged PRs (30d)
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Description

**Describe the bug**
Add/Remove hydrogens for atom connected to Single Up/Single Down/Single Up/Down bonds causes indigo exception

**Steps to Reproduce**
1. Load from file: [Add-Remove hydrogens for atom connected to Single Up-Single Down-Single Up-Down bonds causes indigo exception.zip](https://github.com/epam/Indigo/files/14406138/Add-Remove.hydrogens.for.atom.connected.to.Single.Up-Single.Down-Single.Up-Down.bonds.causes.indigo.exception.zip)
2. Press Add/Remove explicit hydrogens
![image](https://github.com/epam/Indigo/assets/26869421/ef0a8d83-adda-4bd5-98e8-b1c5205eea78)

**Actual behavior**
System throws exception: IndigoException: stereocenters: cannot unfold hydrogens for stereocenter without implicit hydrogens
![image](https://github.com/epam/Indigo/assets/26869421/adf16388-4a89-4885-a213-8f5974d7406a)
![image](https://github.com/epam/Indigo/assets/26869421/b767e2a0-182e-4535-8e91-cf3d19da7c6c)
[rc.test.lifescience.opensource.epam.com-1708952329612.log](https://github.com/epam/Indigo/files/14404896/rc.test.lifescience.opensource.epam.com-1708952329612.log)

**Expected behavior**
No exception, system adds hydrogens
![image](https://github.com/epam/Indigo/assets/26869421/37b8c1f1-259e-4110-b1f8-951f7579e79c)

**Environment details (please complete the following information):**
- Ketcher Version 2.18.0-rc.8 Build at 2024-02-22; 17:34:35
- Indigo Toolkit Version 1.18.0-rc.8.0-g85a393c7c-x86_64-linux-gnu-11.2.1
- Firefox Version 123.0 (64-bit)
- Win10
- Issue found while testing https://github.com/epam/Indigo/issues/1589

Contributor guide

No contributing guide indexed for this repository

Research direction

Start by loading the linked reproduction archive and triggering the Add/Remove explicit hydrogens action with the reported Indigo and Ketcher versions. Trace the stereocenter hydrogen-unfolding failure shown in the log; done means the same structures add hydrogens without an IndigoException.

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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