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V2: Adding example notebooks for chemprop v2. #616

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merged 20 commits into from
Feb 28, 2024

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@joelnkn joelnkn commented Jan 30, 2024

Adding a few more notebooks to the examples directory of chemprop

@kevingreenman kevingreenman added this to the v2.0.0 milestone Jan 30, 2024
@kevingreenman kevingreenman self-requested a review January 30, 2024 15:35
@joelnkn joelnkn changed the title Adding example notebooks for chemprop v2. V2: Adding example notebooks for chemprop v2. Jan 30, 2024
@donerancl donerancl requested review from donerancl and removed request for donerancl February 2, 2024 15:24
@kevingreenman kevingreenman marked this pull request as ready for review February 22, 2024 19:45
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joelnkn commented Feb 23, 2024

Current Issues

  • loaded_molecule_features.ipynb references columns of test_smiles.csv that don't exist (targets and features). This file can be replaced with any other smiles csv with both targets and features. I don't think any currently exist in the test folder.
  • Both spectra prediction notebooks produce models that produce NaNs as output.

@kevingreenman kevingreenman merged commit 1e674aa into v2/dev Feb 28, 2024
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@kevingreenman kevingreenman deleted the v2/example-notebooks branch February 28, 2024 07:07
kevingreenman added a commit that referenced this pull request Feb 28, 2024
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2 participants