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finish updating WeaveModel-related stuff for restructure #70

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rkurchin opened this issue Jun 4, 2021 · 5 comments · May be fixed by #128
Open
3 tasks

finish updating WeaveModel-related stuff for restructure #70

rkurchin opened this issue Jun 4, 2021 · 5 comments · May be fixed by #128
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@thazhemadam
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priority feature to add or bug to fix soon!

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@rkurchin
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rkurchin commented Jun 4, 2021 •
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must-haves

  • get to the point of being able to build/featurize the molecule and convert it to the right format to be fed into WeaveModel.jl
  • figure out any other naming things, e.g. for BondFeatureDesciptors

nice-to-haves

  • some kind of visualization, maybe via OpenSMILES or MolecularGraph

Feel free to make a more "granular" version of this checklist, haha
@rkurchin rkurchin added the priority feature to add or bug to fix soon! label Jun 4, 2021
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thazhemadam commented Jun 4, 2021 •
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get to the point of being able to build/featurize the molecule and convert it to the right format to be fed into WeaveModel.jl

Does this entail something else in addition to setting up WeaveFeaturization?

some kind of visualization, maybe via OpenSMILES or MolecularGraph

This might be relatively easier to set up (wouldn't a Base.show be enough?)

@rkurchin
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rkurchin commented Jun 4, 2021

No, I don't think it's really beyond setting that up.

Base.show should have text output in general I think; I was thinking like analogous to the graph visualization we can do for AtomGraph

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rkurchin commented Jun 4, 2021

Well I guess we may also want some convenience stuff for building commonly-desired SpeciesFeatureDescriptors

@rkurchin rkurchin changed the title Finish updating WeaveMol for restructure finish updating WeaveModel-related stuff for restructure Jun 11, 2021
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...which probably involves either bringing back the PyCall to rdkit or maybe playing with that jll

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building an AtomGraph from a SMILES string etc. would also be clutch here, and make some parts of the test suite tidier too

@rkurchin rkurchin linked a pull request Dec 9, 2021 that will close this issue
Flesh out WeaveFeaturization #128
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Flesh out WeaveFeaturization Chemellia/ChemistryFeaturization.jl
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@rkurchin @thazhemadam