Skip to content

Conversation

@ArgoZhang
Copy link
Member

@ArgoZhang ArgoZhang commented Jan 8, 2025

add Smarts parameter

Summary of the changes (Less than 80 chars)

简单描述你更改了什么, 不超过80个字符;如果有关联 Issue 请在下方填写相关编号

Description

fixes #5061

Regression?

  • Yes
  • No

[If yes, specify the version the behavior has regressed from]

[是否影响老版本]

Risk

  • High
  • Medium
  • Low

[Justify the selection above]

Verification

  • Manual (required)
  • Automated

Packaging changes reviewed?

  • Yes
  • No
  • N/A

☑️ Self Check before Merge

⚠️ Please check all items below before review. ⚠️

  • Doc is updated/provided or not needed
  • Demo is updated/provided or not needed
  • Merge the latest code from the main branch

Summary by Sourcery

New Features:

  • Added a new Smarts parameter to the RDKit component. This parameter allows users to specify a SMARTS string, which can be used for substructure searching and filtering of molecules.

@sourcery-ai
Copy link
Contributor

sourcery-ai bot commented Jan 8, 2025

Reviewer's Guide by Sourcery

This pull request adds a new Smarts parameter to the RDKit component, allowing users to specify a SMARTS string for molecule visualization. It also includes corresponding UI updates with a checkbox to control whether the SMARTS string is used.

Class diagram for RDKits component update

classDiagram
    class RDKits {
        -bool _showSmarts
        +string? Smarts
    }

    class RDKit {
        +string Value
        +string? Smarts
    }

    RDKits ..> RDKit : uses
    note for RDKit "New Smarts parameter added"
Loading

File-Level Changes

Change Details Files
Added Smarts parameter to RDKit component
  • Added a new Smarts parameter to the RDKit component.
  • Added a checkbox to the UI that controls the value of the Smarts parameter passed to the RDKit component.
  • Added logic to conditionally set the Smarts parameter based on the checkbox value.
src/BootstrapBlazor.Server/Components/Samples/RDKits.razor
src/BootstrapBlazor.Server/Components/Samples/RDKits.razor.cs
Updated localization files
  • Added new localization strings for the title and introduction of the RDKit SMARTS feature in both English and Chinese localization files.
src/BootstrapBlazor.Server/Locales/en-US.json
src/BootstrapBlazor.Server/Locales/zh-CN.json
Minor project file update
  • Updated the project file, likely due to changes in dependencies or build configurations. This change is not directly related to the SMARTS feature but is part of the pull request.
src/BootstrapBlazor.Server/BootstrapBlazor.Server.csproj

Assessment against linked issues

Issue Objective Addressed Explanation
#5061 Add documentation for the Smarts parameter in RDKit component
#5061 Provide sample code demonstrating the Smarts parameter usage

Tips and commands

Interacting with Sourcery

  • Trigger a new review: Comment @sourcery-ai review on the pull request.
  • Continue discussions: Reply directly to Sourcery's review comments.
  • Generate a GitHub issue from a review comment: Ask Sourcery to create an
    issue from a review comment by replying to it.
  • Generate a pull request title: Write @sourcery-ai anywhere in the pull
    request title to generate a title at any time.
  • Generate a pull request summary: Write @sourcery-ai summary anywhere in
    the pull request body to generate a PR summary at any time. You can also use
    this command to specify where the summary should be inserted.

Customizing Your Experience

Access your dashboard to:

  • Enable or disable review features such as the Sourcery-generated pull request
    summary, the reviewer's guide, and others.
  • Change the review language.
  • Add, remove or edit custom review instructions.
  • Adjust other review settings.

Getting Help

@bb-auto bb-auto bot added the documentation Improvements or additions to documentation label Jan 8, 2025
@bb-auto bb-auto bot added this to the v9.2.0 milestone Jan 8, 2025
@ArgoZhang ArgoZhang added enhancement New feature or request and removed documentation Improvements or additions to documentation labels Jan 8, 2025
@bb-auto bb-auto bot added documentation Improvements or additions to documentation and removed enhancement New feature or request labels Jan 8, 2025
@ArgoZhang ArgoZhang enabled auto-merge (squash) January 8, 2025 06:04
Copy link
Contributor

@sourcery-ai sourcery-ai bot left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Hey @ArgoZhang - I've reviewed your changes - here's some feedback:

Overall Comments:

  • Please improve the PR description and documentation to explain what the SMARTS parameter does and how users can utilize this feature. Include examples of valid SMARTS patterns and their use cases.
Here's what I looked at during the review
  • 🟢 General issues: all looks good
  • 🟢 Security: all looks good
  • 🟢 Testing: all looks good
  • 🟢 Complexity: all looks good
  • 🟢 Documentation: all looks good

Sourcery is free for open source - if you like our reviews please consider sharing them ✨
Help me be more useful! Please click 👍 or 👎 on each comment and I'll use the feedback to improve your reviews.

@codecov
Copy link

codecov bot commented Jan 8, 2025

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 100.00%. Comparing base (9578758) to head (188d125).
Report is 1 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff            @@
##              main     #5062   +/-   ##
=========================================
  Coverage   100.00%   100.00%           
=========================================
  Files          631       631           
  Lines        27969     27969           
  Branches      4010      4010           
=========================================
  Hits         27969     27969           

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

@ArgoZhang ArgoZhang merged commit e4c37db into main Jan 8, 2025
6 checks passed
@ArgoZhang ArgoZhang deleted the doc-RDKit branch January 8, 2025 06:06
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

documentation Improvements or additions to documentation

Projects

None yet

Development

Successfully merging this pull request may close these issues.

doc(RDKit): add Smarts parameter documentation

2 participants