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.

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

Unable to save query features in atoms to mol v2000, system throws exception #2709

Open
AlexeyGirin opened this issue Dec 20, 2024 · 0 comments
Labels
Export to MOL Bucket: Export to MOL related issues Mol v2000 Loader Replacement Issues related to replacement Ketcher mol loader with Indigo one Priority: Medium Query features Bucket: Query features related issues regress found by autotest Severity: Medium Medium level visibility to the user Test Automation affected That issue affect on existed auto test, please update screenshots after fix

Comments

@AlexeyGirin
Copy link
Collaborator

Steps to Reproduce

  1. Go to Molecules mode
  2. Load from KET: All Custom Query Bonds connected with R-group labels.ket.zip
  3. Export canvas to Mol v2000

Actual behavior
System throws exception: Convert error! IndigoException: molfile saver: unrepresentable query bond: (((order = 1 & order = 1 & order = 1 & order = 1 & order = 1 & order = 2 & order = 3 & order = 4 & ~ & ring) | order = 1 | order = 1 | order = 1 | order = 1 | order = 1 | order = 2 | order = 3 | order = 4 | ~ | ring | order = 1) & order = 1 & order = 1 & order = 1 & order = 1 & order = 2 & order = 3 & order = 4 & ~ & (ring | (order = 1 & !(order = 1) & !(order = 1) & !(order = 1) & !(order = 1) & !(order = 2) & !(order = 3) & !(order = 4) & !(~) & chain) | !(order = 1) | !(order = 1) | !(order = 1) | !(order = 1) | !(order = 1) | !(order = 2) | !(order = 3) | !(order = 4) | !(~) | chain | !(order = 1)) & !(order = 1) & !(order = 1) & !(order = 1) & !(order = 1) & !(order = 2) & !(order = 3) & !(order = 4) & !(~) & ((ring & order = 1 & !(order = 1) & !(order = 1) & !(order = 1) & !(order = 1) & !(order = 2) & !(order = 3) & !(order = 4) & !(~) & chain) | !(order = 1) | !(order = 1) | !(order = 1) | !(order = 1) | !(order = 1) | !(order = 2) | !(order = 3) | !(order =
image

Expected behavior
Export works correct

Versions

  • Ketcher Version 2.28.0-rc.3 Build at 2024-12-11; 14:32:57
  • Indigo Version 1.27.0-rc.1.0-g8d656a341-wasm32-wasm-clang-19.0.0
  • Chrome Version 131.0.6778.109 (Official Build) (64-bit)
  • Win10
@AlexeyGirin AlexeyGirin added Bug Priority: Medium Query features Bucket: Query features related issues Export to MOL Bucket: Export to MOL related issues Severity: Medium Medium level visibility to the user Test Automation affected That issue affect on existed auto test, please update screenshots after fix regress found by autotest labels Dec 20, 2024
@AlexeyGirin AlexeyGirin added this to the Indigo-1.28.0-rc.2 milestone Dec 20, 2024
@AlexeyGirin AlexeyGirin added the Mol v2000 Loader Replacement Issues related to replacement Ketcher mol loader with Indigo one label Jan 13, 2025
@AlexeyGirin AlexeyGirin changed the title [Replace Ketcher mol loader with Indigo] Unable to save query features in atoms to mol v2000, system throws exception Unable to save query features in atoms to mol v2000, system throws exception Jan 15, 2025
@AlexeyGirin AlexeyGirin removed the Bug label Jan 16, 2025
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
Export to MOL Bucket: Export to MOL related issues Mol v2000 Loader Replacement Issues related to replacement Ketcher mol loader with Indigo one Priority: Medium Query features Bucket: Query features related issues regress found by autotest Severity: Medium Medium level visibility to the user Test Automation affected That issue affect on existed auto test, please update screenshots after fix
Projects
None yet
Development

No branches or pull requests

1 participant