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choderalab / pinot

Probabilistic Inference for NOvel Therapeutics
MIT License
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input features #37

Open yuanqing-wang opened 4 years ago

yuanqing-wang commented 4 years ago

Let's discuss what kind of features should we input.

Now it's a one-hot encoding of the element identity plus some atom property flags.

https://github.com/choderalab/pinot/blob/master/pinot/graph.py