Molecule WGAN in DeepChem

This is really cool! Awesome progress :).

As a couple of thoughts, perhaps this would be ready to make a first PR to DeepChem with the implementation for 1st round code-review. Typically we’ll ask for some more unit tests and other modifications in the review process so might be good to kick that process off sooner rather than later. We might be able to discuss some of the changes to GAN/WGAN you suggest on that PR and kick off some fixes :slight_smile:

I still want to polish the code a bit but should not take too long, might finish this weekend.
I will then let you know and we can start thinking about pushing it forward.
I have to still do following:

  • implement get_config() function in custom layers to enable saving
  • remake featurization to be inline with DC featurization class
  • style code to be inline with DC e.g. typing and commenting
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Hi Bharath,
Happy New Year!
Sorry it took me so long but have been snowed under lately.
If you are happy with the current format we can think about first release.
Obviously, I need to convert Jupyter notebook into python files.

I have created featurizer that is inline with DeepChem class, with added defeaturization functionality that converts graphs into RDKit molecules.
I have also modified custom layers to include get_config() which will enable serialization.
If you think of something else that needs to be done before release just let me know.

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That sounds great! Please do send in a first pull request for us to review. I’d suggest breaking the feature up into multiple smaller pull requests for ease of review if possible. We’re targeting getting the 2.5.0 release out at the end of February so hopefully we can get MolGAN into 2.5.0 :slight_smile:

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