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@targos targos commented Oct 29, 2025

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@targos targos linked an issue Oct 29, 2025 that may be closed by this pull request
@targos targos requested a review from lpatiny October 29, 2025 15:48
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targos commented Oct 29, 2025

@lpatiny I implemented what we discussed. I created two testcases:

  • "OpenChemlib reaction editor" to showcase in/out variables and actions
  • "OpenChemlib reaction in-place editor" to showcase the in-place modification

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targos commented Oct 29, 2025

Two notes:

  • The buttons to import reactant and product have the same icon
  • The ReactionEncoder from OCL always returns null if there isn't a least one reactant and one product.

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lpatiny commented Oct 29, 2025

And there is also a nice feature of JSME that allows to easily duplicate a reagent that will be missing a lot. Well in fact there is another way. You can duplicate a reagent using SHIFT key. I guess we can educate the users.

2025-10-29 18 11 01

Are we able to associate the ESC key to select the 'lasso' option ? This could help to quickly select a reagent and duplicate it.

Related to:

Nothing to do with this PR.

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lpatiny commented Oct 30, 2025

  • The ReactionEncoder from OCL always returns null if there isn't a least one reactant and one product.

Quite annoying indeed:

We will check what Thomas answers but I could write a temporary code in openchemlib-js to overload toRXN.

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lpatiny commented Oct 30, 2025

I started to write the userguide in the meantime: https://docs.c6h6.org/docs/eln/uuid/ocl-editor-reactions

@targos targos marked this pull request as ready for review October 30, 2025 09:12
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targos commented Oct 30, 2025

@lpatiny I let you test again and merge when you want.

@lpatiny lpatiny merged commit 6ae6abd into master Oct 30, 2025
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Add OCL-based reaction editor

3 participants