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Updated README's and example notebook to filter NaNs from the CDDD da…
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…taset
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Esben Jannik Bjerrum committed Mar 18, 2024
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3 changes: 2 additions & 1 deletion README.md
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Expand Up @@ -71,6 +71,7 @@ There are a collection of notebooks in the notebooks directory which demonstrate
* [Integrated hyperparameter tuning of Scikit-Learn estimator and Scikit-Mol transformer](https://github.com/EBjerrum/scikit-mol/blob/main/notebooks/06_hyperparameter_tuning.ipynb)
* [Using parallel execution to speed up descriptor and fingerprint calculations](https://github.com/EBjerrum/scikit-mol/blob/main/notebooks/07_parallel_transforms.ipynb)
* [Testing different fingerprints as part of the hyperparameter optimization](https://github.com/EBjerrum/scikit-mol/blob/main/notebooks/09_Combinatorial_Method_Usage_with_FingerPrint_Transformers.ipynb)
* [Using pandas output for easy feature importance analysis and combine pre-exisitng values with new computations](https://github.com/EBjerrum/scikit-mol/blob/main/notebooks/10_pipeline_pandas_output.ipynb)


We also put a software note on ChemRxiv. [https://doi.org/10.26434/chemrxiv-2023-fzqwd](https://doi.org/10.26434/chemrxiv-2023-fzqwd)
Expand All @@ -93,4 +94,4 @@ Probably still, please check issues at GitHub and report there
* Adrien Chaton [@adrienchaton](https://github.com/adrienchaton)
* [@VincentAlexanderScholz](https://github.com/VincentAlexanderScholz)
* [@RiesBen](https://github.com/RiesBen)

* [@enricogandini](https://github.com/enricogandini)
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