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

Add text field for query SMARTS advanced features #3326

Closed
AlexanderSavelyev opened this issue Sep 14, 2023 · 1 comment · Fixed by #3344
Closed

Add text field for query SMARTS advanced features #3326

AlexanderSavelyev opened this issue Sep 14, 2023 · 1 comment · Fixed by #3344

Comments

@AlexanderSavelyev
Copy link
Contributor

AlexanderSavelyev commented Sep 14, 2023

Background
There is no way to make a SMARTS advanced expression in Ketcher e.g. recursive SMARTS

Solution
Add Text field to the Ketcher Atom Properties/Query specific
"Custom Query" (checkbox)
(input textfield)

  • By default, checkbox=False, text field is empty and disabled

  • if checkbox is true then text field is enabled, but all other controls in atom properties are disabled (including General and Reaction Flags groups)

  • after press on checkbox=true then all the current properties should be copied into the input field with ";" as a separator

    • e.g. if Atom Label = "C" , charge = "1" , query.degree = "2"
      then customQuery = "#6;+1;D2"

    • Atom Label="C", query.aromaticity="aromatic", Ring membership=0
      then customQuery = "installation  #6;R0;a"

  • Only one validation: input field should not be empty

  • If custom query is not empty UI Ketcher should display content of the custom query on the atom

@AlexanderSavelyev AlexanderSavelyev added this to the Refined Backlog milestone Sep 14, 2023
@AKZhuk AKZhuk linked a pull request Sep 19, 2023 that will close this issue
9 tasks
AKZhuk added a commit that referenced this issue Sep 19, 2023
AKZhuk added a commit that referenced this issue Sep 20, 2023
AKZhuk added a commit that referenced this issue Sep 21, 2023
Nitvex pushed a commit that referenced this issue Sep 21, 2023
* #3326 - Add text field for query SMARTS advanced features

* #3326 - Add text field for query SMARTS advanced features
- update e2e snapshots

* #3326 - Add text field for query SMARTS advanced features
- Fix form.jsx update

* #3326 - Add text field for query SMARTS advanced features
- Fix PR comments
SashaGraves pushed a commit that referenced this issue Sep 28, 2023
* #3326 - Add text field for query SMARTS advanced features

* #3326 - Add text field for query SMARTS advanced features
- update e2e snapshots

* #3326 - Add text field for query SMARTS advanced features
- Fix form.jsx update

* #3326 - Add text field for query SMARTS advanced features
- Fix PR comments
@ViktoriaTkacheva
Copy link
Collaborator

Preview. No comments

image

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
Status: Done
Development

Successfully merging a pull request may close this issue.

4 participants