epam / epam/Indigo

An error occurred while saving the unsplit nucleotides with connecting with other monomers in the InChl, InChl AuxInfo, InChlKey

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Priority: Medium
Dominant language
C++
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406
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2d 11h
Merged PRs (30d)
24

Description

**Steps to Reproduce**
1. Open in micro mode
2. Add file with nucleotides and other monomers
[Schema nucleotide with sugar with different connections.ket.zip](https://github.com/user-attachments/files/16308860/Schema.nucleotide.with.sugar.with.different.connections.ket.zip)
4. Click on save to file in InChl (or InChl AuxInfo, InChlKey) format

**Expected behavior**
File is saved without errors

**Actual behavior**
An error occurred
![Снимок экрана 2024-07-19 в 11 34 23](https://github.com/user-attachments/assets/c288a442-0aee-4b2a-a97b-82ce14d6026f)

With other connections is the same situation
[Schema nucleotide with nucleotide with different connections.ket.zip](https://github.com/user-attachments/files/16308945/Schema.nucleotide.with.nucleotide.with.different.connections.ket.zip)
[Schema nucleotide with base with different connections.ket.zip](https://github.com/user-attachments/files/16308946/Schema.nucleotide.with.base.with.different.connections.ket.zip)
[Schema nucleotide with peptide with different connections.ket.zip](https://github.com/user-attachments/files/16308947/Schema.nucleotide.with.peptide.with.different.connections.ket.zip)
[Schema nucleotides with phosphate with different connections.ket.zip](https://github.com/user-attachments/files/16308948/Schema.nucleotides.with.phosphate.with.different.connections.ket.zip)
[Schema nucleotide with chem with different connections.ket.zip](https://github.com/user-attachments/files/16308949/Schema.nucleotide.with.chem.with.different.connections.ket.zip)

**Environment details:**
Ketcher Version 2.23.0-rc.2 Build at 2024-07-10; 19:39:22
Indigo Version 1.22.0-rc.2.0-ga21fb5d8f-wasm32-wasm-clang-19.0.0
Chrome Версия 126.0.6478.127 (Официальная сборка), (arm64)
MacOs Sonoma 14.5
Issue found for https://github.com/epam/ketcher/issues/4382

Contributor guide

No contributing guide indexed for this repository

Research direction

Reproduce the failure in micro mode using the attached .ket schemas, then save each case as InChI, InChI AuxInfo, and InChIKey. Start by tracing the export path in Indigo and its WebAssembly build for unsplit nucleotide connections to other monomers. Done means all supplied schemas save without errors in each requested format.

Written by the indexing model from the issue text.

Assessment

Tech stack
cpp, wasm
Domain
tooling
Issue type
Bug
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Mostly clear
Newbie friendliness
42/100

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