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31 add kwargs to chempropneuralfp init #32

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merged 20 commits into from
Jun 21, 2024
Merged

31 add kwargs to chempropneuralfp init #32

merged 20 commits into from
Jun 21, 2024

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c-w-feldmann
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  • Minor changes in neural_fingerprint.py
  • Created separate tests for ChempropNeuralFP
  • Reworked test_models.py to avoid duplicate code
  • Created chemprop_test_utils

@c-w-feldmann c-w-feldmann linked an issue Jun 20, 2024 that may be closed by this pull request
Add kwargs to ChempropNeuralFP.__init__ #31
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@c-w-feldmann c-w-feldmann added the type: bug Something isn't working label Jun 20, 2024
JochenSiegWork
JochenSiegWork approved these changes Jun 21, 2024
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looks good.

@c-w-feldmann c-w-feldmann merged commit 7449e98 into main Jun 21, 2024
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@c-w-feldmann c-w-feldmann deleted the 31-add-kwargs-to-chempropneuralfp__init__ branch June 21, 2024 15:21
JochenSiegWork pushed a commit that referenced this pull request Jun 27, 2024
@c-w-feldmann @JochenSiegWork
31 add kwargs to chempropneuralfp init (#32)
c602091 
* Add kwargs and forward them to ABCChemprop
* Add tests for NeuralFP
* Wrap Chemprop Loss functions to retain params
* Adapt recursive_to_json to handle Tensors (if torch is installed)
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@JochenSiegWork JochenSiegWork JochenSiegWork approved these changes

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Add kwargs to ChempropNeuralFP.__init__
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