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

Support SMARTS "or unspecified" bond property in custom queries #1281

Closed
AliaksandrDziarkach opened this issue Sep 18, 2023 · 0 comments · Fixed by #1341
Closed

Support SMARTS "or unspecified" bond property in custom queries #1281

AliaksandrDziarkach opened this issue Sep 18, 2023 · 0 comments · Fixed by #1341
Assignees
@AliaksandrDziarkach
Labels
epic: smarts
Projects
Indigo
Milestone
Indigo-1.15.0-rc.1

Comments

@AliaksandrDziarkach
Copy link
Collaborator

AliaksandrDziarkach commented Sep 18, 2023 •
edited

According to SMARTS specification "or unspecified"("?") quantifier should be added direction bond primitives.

Currently indigo doesn't support this quantifier and return errors:

SMILES loader: Character #63 is unexpected during bond parsing

Support for quantifier "?" "or unspecified" should be added.
@AliaksandrDziarkach AliaksandrDziarkach added this to Product Backlog in Indigo via automation Sep 18, 2023
@AliaksandrDziarkach AliaksandrDziarkach moved this from Product Backlog to In progress in Indigo Oct 10, 2023
@AliaksandrDziarkach AliaksandrDziarkach changed the title SMARTS "or unspecified" property should be added to Indigo SMARTS "or unspecified" bond property should be added to Indigo Oct 10, 2023
@AliaksandrDziarkach AliaksandrDziarkach self-assigned this Oct 12, 2023
@AliaksandrDziarkach AliaksandrDziarkach changed the title SMARTS "or unspecified" bond property should be added to Indigo support SMARTS "or unspecified" bond in custgom queries Oct 12, 2023
@AliaksandrDziarkach AliaksandrDziarkach changed the title support SMARTS "or unspecified" bond in custgom queries Support SMARTS "or unspecified" bond property in custom queries Oct 12, 2023
@AliaksandrDziarkach AliaksandrDziarkach linked a pull request Oct 17, 2023 that will close this issue
#1281 Support SMARTS "or unspecified" bond property #1341
Merged
@AliaksandrDziarkach AliaksandrDziarkach moved this from In progress to In review in Indigo Oct 17, 2023
Indigo automation moved this from In review to Done Oct 18, 2023
AlexanderSavelyev pushed a commit that referenced this issue Oct 18, 2023
@AliaksandrDziarkach
#1281 Support SMARTS "or unspecified" bond property (#1341)
416f4f7
@urszula-gawlowska urszula-gawlowska mentioned this issue Nov 16, 2023
Closed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@AliaksandrDziarkach AliaksandrDziarkach

Labels
epic: smarts
Projects
Indigo
  
Done
Milestone
Indigo-1.15.0-rc.1
Development

Successfully merging a pull request may close this issue.

#1281 Support SMARTS "or unspecified" bond property
2 participants
@AlexanderSavelyev @AliaksandrDziarkach