AstraZeneca / chemicalx

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
https://chemicalx.readthedocs.io
Apache License 2.0
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Add the DPDDI model #20

Closed cthoyt closed 2 years ago

benedekrozemberczki commented 2 years ago

Realized that this is not relevant as it does message passing on a DDI graph and created a decoder - it has nothing to do with molecules in the traditional sense. Closing after I removed from the docs and the library in a PR.