Structure identification error
- Dominant language
- C++
- Stars
- 406
- Forks
- 134
- Avg merge
- 2d 11h
- Merged PRs (30d)
- 24
Description
**Steps to Reproduce**
1. Copy file context
2. Paste into ketcher
3. Click 'Calculated Values'
**Actual behavior**
Structural recognition abnormality
**Expected behavior**
The chemical formula copied from ChemDraw identifies structural errors in Ketcher
**Screenshots**

**Desktop (please complete the following information):**
- OS: [win11]
- Browser [chrome]
- Version [109.0.5414.120]
**Smartphone (please complete the following information):**
- Device: [e.g. iPhone6]
- OS: [e.g. iOS8.1]
- Browser [e.g. stock browser, safari]
- Version [e.g. 22]
**Ketcher version** [e.g. v2.8.0].
**Test case**
Add test case number (in EPMLSOPKET-* format) if bug was found during test case run.
**Additional context**
Add any other context about the problem here.
File context:
$RXN
null
1 1 0
$MOL
null
Ketcher 3232311412D 1 1.00000 0.00000 0
28 29 0 0 1 0 0 0 0 0999 V2000
-21.2098 12.0443 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-21.8526 12.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.5106 13.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.4954 13.9236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.5106 14.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-22.3766 15.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.2426 14.7500 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0
-23.2426 13.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-24.1087 13.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-24.1087 12.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-24.9747 11.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-25.8407 12.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-26.7067 11.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-26.7067 10.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-25.8407 10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-24.9747 10.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-24.1087 15.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-24.1087 16.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-24.9747 16.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-25.8407 16.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-25.8407 15.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-26.7067 15.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-26.7067 16.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.2426 16.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.6446 15.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.7785 14.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.7785 13.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.6446 13.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0
2 3 1 0 0 0
3 4 1 6 0 0
3 5 1 0 0 0
5 6 1 0 0 0
7 6 1 0 0 0
7 8 1 0 0 0
8 9 1 0 0 0
9 10 1 0 0 0
10 11 1 0 0 0
11 12 2 0 0 0
12 13 1 0 0 0
13 14 2 0 0 0
14 15 1 0 0 0
15 16 2 0 0 0
16 11 1 0 0 0
7 17 1 1 0 0
17 18 1 0 0 0
18 19 1 0 0 0
19 20 1 0 0 0
20 21 1 0 0 0
20 22 1 0 0 0
20 23 1 0 0 0
18 24 2 0 0 0
5 25 1 0 0 0
25 26 1 0 0 0
26 27 1 0 0 0
27 28 1 0 0 0
28 3 1 0 0 0
M END
$MOL
null
Ketcher 3232311412D 1 1.00000 0.00000 0
21 22 0 0 1 0 0 0 0 0999 V2000
-11.1574 14.8529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.1574 13.8529 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0
-12.0234 13.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8894 13.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7554 13.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6215 13.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6215 14.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4875 15.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3535 14.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3535 13.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4875 13.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2913 13.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4253 13.8529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5593 13.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9165 12.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2585 11.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-9.2021 12.5868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6933 13.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6933 14.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5593 15.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4253 14.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0
2 3 1 0 0 0
3 4 1 0 0 0
4 5 1 0 0 0
5 6 1 0 0 0
6 7 2 0 0 0
7 8 1 0 0 0
8 9 2 0 0 0
9 10 1 0 0 0
10 11 2 0 0 0
11 6 1 0 0 0
2 12 1 0 0 0
12 13 1 0 0 0
13 14 1 0 0 0
14 15 1 0 0 0
15 16 1 0 0 0
14 17 1 6 0 0
14 18 1 0 0 0
18 19 1 0 0 0
19 20 1 0 0 0
20 21 1 0 0 0
21 13 1 0 0 0
M END
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Assessment
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