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MinimalLib Function Exposure: Scaffold Networks #7312

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syedzayyan
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@syedzayyan syedzayyan commented Mar 28, 2024

What does this implement/fix? Explain your changes.

This implements a version of Scaffold Networks to Minimal Library. A new class is constructed with two functions:

  • A function to update the scaffold network and takes in a JSMolList
  • Another function to update the scaffold network parameters and takes in a json

I ported the functions in this manner because I could not find a solution to directly operate on the C++ struct directly from Javascript.

I also ported the tests from the Python Wrapper and it does pass all of them.

Also run reactants commit should not matter, as those parts are removed.

@greglandrum
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@syedzayyan The CI builds here all failed due to an unrelated problem. Could you please push an empty commit to your branch so that the CI builds run against the updated version of master?

@syedzayyan
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@greglandrum done!

@greglandrum
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@ptosco can you please take a look at this one too?

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