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Ketcher editor #43

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alexvoronov opened this issue Dec 30, 2023 · 0 comments
Open

Ketcher editor #43

alexvoronov opened this issue Dec 30, 2023 · 0 comments
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enhancement New feature or request

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@alexvoronov
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It would be nice to have Ketcher component in Panel, with bidirectional communication of SMILES strings (Python -> Editor and Editor -> Python), as well as editor's Selection and Highlight.

Motivation

An easy-to-use editor could enable some nice applications: calculate properties as user draws molecules (e.g. GT4SD), enable AI copilot-style applications where AI proposes modifications, or collect human feedback on which parts of molecules would be "flagged" by chemists for undesirable properties.

Drawbacks

No response

Alternatives

Ketcher is quite similar to JSME, however, JSME interface "feels" quite outdated. There is Ketcher in Streamlit and Ketcher in Gradio (and Gradio implementation looks surprisingly short).

Additional Context

I got a few questions. Would panel-chemistry be a suitable "home" for Ketcher Panel component, or should it have its own repo? From PR #41 it looks like panel-chemistry does not yet support the latest Panel version, if that is correct, how difficult is it to upgrade?
@alexvoronov alexvoronov added the enhancement New feature or request label Dec 30, 2023
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@alexvoronov