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v1.3.1
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@martin-sicho martin-sicho released this 20 Mar 16:34
· 2063 commits to main since this release
v1.3.1
8cae47b

Change Log

From v1.3.0 to v1.3.1

Fixes

  • Fix not re-initiating model weights during DNN training
  • Feature values converted to np.float32 and then np.inf are converted to nan on DescriptorsCalculator.__call__.

Changes

  • QSPRDataset.prepareDataset changed attributes from standardize and sanitize to only standardizer.
    • Accepted parameters are either chembl, old, or a function that reads and standardizes smiles.
    • None is now also supported to allow skipping smiles standardization.
    • SMILES standardization now runs in parallel, but if the input function is not pickable, will just run on a single core.
  • QSPRModel.predictMols now accepts parameters smiles_standardizer, n_jobs and fill_value.
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