Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Dearomatization causes exception in case of Implicit H count query feature set to 4 (i.e. more than 2) #1478

Closed
AlexeyGirin opened this issue Jan 4, 2024 · 5 comments · Fixed by #1570
Closed

Dearomatization causes exception in case of Implicit H count query feature set to 4 (i.e. more than 2) #1478

AlexeyGirin opened this issue Jan 4, 2024 · 5 comments · Fixed by #1570
Assignees
@AlexeyGirin
Labels
Bug Priority: High query features phase II
Milestone
Indigo-1.18.0-rc.4

Comments

@AlexeyGirin
Copy link
Collaborator

AlexeyGirin commented Jan 4, 2024 •
edited

Environment details (please complete the following information):

Describe the bug
Dearomatization causes exception in case of Implicit H count query feature set to 4 (i.e. more than 2)

Steps to Reproduce

  1. Load from file: Implicit H 4 (2).zip
  2. Press Dearomatize button (Ctrl+Alt+A)

Actual behavior
System throws exception:
Error Message
IndigoException: dearomatization: Dearomatization groups: atom_aromatic_connectivity < 0 on C having 6 drawn bonds, charge 0, and 0 radical electrons

Expected behavior
Exception don't happen
image
@AlexeyGirin AlexeyGirin added this to the Query Features - Phase II milestone Jan 4, 2024
@AlexeyGirin AlexeyGirin added this to Product Backlog in Indigo via automation Jan 4, 2024
@AlexeyGirin AlexeyGirin mentioned this issue Jan 5, 2024
Closed
4 tasks
@AlexeyGirin
Copy link
Collaborator Author

AlexeyGirin commented Jan 9, 2024 •
edited

Confirmed as bug
It must not dearmatize in that case (i.e. 4 and more)

TEST TWO ring case!

AliaksandrDziarkach added a commit that referenced this issue Jan 16, 2024
@AliaksandrDziarkach
#1478 Dearomatization causes exception in case of Implicit H count q…
5002ec1 
…uery feature set to 4 (i.e. more than 2)

Remove exception. Add UT
@AliaksandrDziarkach AliaksandrDziarkach moved this from Product Backlog to In progress in Indigo Jan 16, 2024
@AliaksandrDziarkach AliaksandrDziarkach self-assigned this Jan 16, 2024
@AliaksandrDziarkach AliaksandrDziarkach linked a pull request Jan 16, 2024 that will close this issue
#1478 Dearomatization causes exception in case of Implicit H count query feature set to 4 (i.e. more than 2) #1570
Merged
AliaksandrDziarkach added a commit that referenced this issue Jan 17, 2024
@AliaksandrDziarkach
#1478 Dearomatization causes exception in case of Implicit H count q…
c661f9d 
…uery feature set to 4 (i.e. more than 2) (#1570)
@AliaksandrDziarkach AliaksandrDziarkach moved this from In progress to Done in Indigo Jan 17, 2024
AliaksandrDziarkach added a commit that referenced this issue Jan 17, 2024
@AliaksandrDziarkach
Backmerge: #1478 Dearomatization causes exception in case of Implicit…
9af5f13 
… H count query feature set to 4 (i.e. more than 2)

Backmerge by cherry-pick
AliaksandrDziarkach added a commit that referenced this issue Jan 17, 2024
@AliaksandrDziarkach
Backmerge: #1478 Dearomatization causes exception in case of Implicit…
235e5b4 
… H count query feature set to 4 (i.e. more than 2)

Fix UT
AlexanderSavelyev pushed a commit that referenced this issue Jan 22, 2024
@AliaksandrDziarkach
Backmerge: #1478 Dearomatization causes exception in case of Implicit…
e561c41 
… H count query feature set to 4 (i.e. more than 2) (#1583)
@AlexeyGirin
Copy link
Collaborator Author

AlexeyGirin commented Jan 29, 2024 •
edited

Not fixed.
Dearomatization simply clean up Implicit H value but not dearomatize the molecule.
More over - it seems that Implicit H value set on already aromatized ring is the different the same set on non-aromatized ring (it doesn't visible on the canvas, for example)

@AlexeyGirin AlexeyGirin reopened this Jan 29, 2024
Indigo automation moved this from Done to Product Backlog Jan 29, 2024
@AlexeyGirin AlexeyGirin removed this from Product Backlog in Indigo Feb 2, 2024
@AliaksandrDziarkach
Copy link
Collaborator

AliaksandrDziarkach commented Feb 5, 2024 •
edited

Expected behavior
Exception don't happen

Exception issue fixed.
If you found other issues - please fill separate corresponding bugs.

@AliaksandrDziarkach AliaksandrDziarkach removed their assignment Feb 5, 2024
@AlexeyGirin
Copy link
Collaborator Author

AlexeyGirin commented Feb 6, 2024 •
edited

If you found other issues - please fill separate corresponding bugs.

:-)))))

Moved to #1666

@AlexeyGirin
Copy link
Collaborator Author

AlexeyGirin commented Feb 6, 2024 •
edited

Fixed. No exception

  • Ketcher Version 2.18.0-rc.4 Build at 2024-02-06; 13:45:28
  • Indigo Toolkit Version 1.18.0-rc.6.0-g98bf384e0-x86_64-linux-gnu-11.2.1

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@AlexeyGirin AlexeyGirin

Labels
Bug Priority: High query features phase II
Projects
None yet
Milestone
Indigo-1.18.0-rc.4
3 participants
@AliaksandrDziarkach @vanoprenko @AlexeyGirin