epam / epam/Indigo

Radicals rendering incorrectly after saving structure in InChi and InChi Auxinfo.

Open
#3,890 1 comment 0 reactions 0 assignees View on GitHub
Dominant language
C++
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406
Forks
134
Avg merge
2d 11h
Merged PRs (30d)
24

Description

**Steps to reproduce**

1. Create any structure, for example, chain.
2. Double click with SelectionTool at any atom.
3. Note this atom as monoradical. Click OK.
4. Double click with SelectionTool at another atom.
5. Note this atom as diradical (singlet). Click OK.
6. Double click with SelectionTool at another atom.
7. Note this atom as diradical (triplet). Click OK.
8. Click "Save as..." button.
9. Select InChi format. Click "Save to file".
10. Click "Save as..." button.
11. Select InChi Auxinfo format. Click "Save to file".
12. Clear the canvas.
13. Open the file saved at 9th and 11th steps one by one.

**Actual result**
Radicals are replaced with other radicals or with charge.
For InChi:
![image](https://user-images.githubusercontent.com/7427808/92367602-4ac56a80-f0ff-11ea-98aa-5cc1cd8c0516.png)

For InChi Auxinfo:
![image](https://user-images.githubusercontent.com/7427808/92367625-544ed280-f0ff-11ea-8d42-b5ac8262fa4e.png)

**Expected result**
The radicals are displayed at the same way as before saving.

Contributor guide

No contributing guide indexed for this repository

Research direction

Reproduce the reported workflow by creating monoradical, singlet-diradical, and triplet-diradical atoms, saving them as InChI and InChI Auxinfo, then reopening both files. Compare the reopened structures with the canvas before saving; done means each radical is displayed unchanged rather than replaced by another radical or a charge.

Written by the indexing model from the issue text.

Assessment

Tech stack
cpp
Domain
computer-graphics
Issue type
Bug
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Mostly clear
Newbie friendliness
38/100

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