:construction: Change Graph featurizer

openkinome / kinoml

Structure-informed machine learning for kinase modeling

https://openkinome.org/kinoml/

MIT License

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Closed t-kimber closed 4 years ago

t-kimber commented 4 years ago

Change Graph featurizer to be compatible with pytorch geometric and add more per node attributes.

[x] Change adjacency matrix to COO format (see pytorch doc and rdkit code here).
- [x] Use more node attributes (see rdkit doc; choice of attribute based on initial atom assignment in original ECFP article).

jaimergp commented 4 years ago

Oops, CI is misconfigured and won't run on PRs not targeting master (my fault).

Can you remove these two lines and push?