Open yuanqing-wang opened 4 years ago
Based on our discussion earlier, elaborating on the "different node representation input":
dataset.smiles_representation
or some other representation.Potentially, we might want to do something like this paper which the input has both the graph representation + junction tree representation (I digged in the code and it's possible to process molecules into junction trees either on the fly or as part of preprocessing)
https://docs.google.com/document/d/1Yp4qZ-9U1kPQI3upwDzJrys8Gjr0F92O_8PVrK-UfqU/edit
design doc @miretchin @karalets @dnguyen1196
what features do we want for
Dataset
object?now we have the following functionalities
we should consider adding the following: