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thinkh avatar thinkh commented on August 28, 2024

@puehringer What do you mean by Allows substructure & SMARTS queries via the filter interface? How should the integration in the current filter dialog look like?

grafik

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puehringer avatar puehringer commented on August 28, 2024

@thinkh Ideally, one would be able to write SMILES/SMARTS into the textarea, a request is sent with the current set of structures + the query, and the resulting true/false map is used as filter. In the future, a chemical drawing addon might be used instead of the textarea. Searching for exact matches (as it does now) would be rather uncommon, but work as-is with the proposed approach (as substructure === structure).
I.e. ideally we would have a custom filter menu there, as otherwise things become messy.

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thinkh avatar thinkh commented on August 28, 2024

Thanks for the explanation. If I'm not mistaken, then explanation would still need another API endpoint to generate the filter map.

Furthermore, I agree that we will need a custom filter dialog then.

I'm not sure if we can implement all of this until the demo, but we'll try. Otherwise I will open a follow-up issue.

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