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input features #37

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yuanqing-wang opened this issue May 20, 2020 · 0 comments

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yuanqing-wang commented May 20, 2020

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

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