Internal msfinder add substructure pic#570
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YukiMatsuzawa merged 4 commits intomasterfrom May 23, 2025
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Pull Request Overview
This PR adds support for displaying a substructure image generated from SMILES data by introducing a new value converter and replacing the existing spectrum view with one that shows the substructure image. Key changes include:
- Implementation of SmilesToStructureImageConverter to generate structure images.
- Replacement of MsSpectrumView with MsSpectrumViewWithSubstructureImage in the InternalMsFinderSingleSpotView.
- Integration of SMILES string extraction into the spot search model for image generation.
Reviewed Changes
Copilot reviewed 5 out of 5 changed files in this pull request and generated no comments.
| File | Description |
|---|---|
| src/MSDIAL5/MsdialGuiApp/ViewModel/Converter/SmilesToStructureImageConverter.cs | New converter for generating molecule structure images from SMILES strings. |
| src/MSDIAL5/MsdialGuiApp/View/Search/InternalMsFinderSingleSpotView.xaml | Updated view to use the new spectrum view with substructure image. |
| src/MSDIAL5/MsdialGuiApp/View/Chart/MsSpectrumViewWithSubstructureImage.xaml(.cs) | New user control for displaying a spectrum view combined with the substructure image feature. |
| src/MSDIAL5/MsdialGuiApp/Model/Search/InternalMsFinderSingleSpot.cs | Updated model to assign the SMILES string to the Peak.Comment property for later image conversion. |
Comments suppressed due to low confidence (1)
src/MSDIAL5/MsdialGuiApp/Model/Search/InternalMsFinderSingleSpot.cs:117
- [nitpick] Consider using a more descriptive property name (e.g., 'SmilesRepresentation') instead of overloading the 'Comment' field to store SMILES data for clarity.
frag.Peak.Comment = frag.MatchedFragmentInfo.Smiles;
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