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Published 20 hours ago • verified publisher icon DeepGraphLearning

Pipeline to get graph encoding from a list of smiles

Open ethancohen123 opened this issue 2 years ago • 1 comments

Hi, I would like to know (if it is possible) how to get the graph from a list of smiles and then feed it into a GNN ( GIN for example) to get their embedding ? Thanks

ethancohen123 avatar Aug 05 '22 12:08 ethancohen123

Yes. You may use data.PackedMolecule.from_smiles to create a batch of graph from a list of smiles. Check the documentation here.

KiddoZhu avatar Aug 14 '22 22:08 KiddoZhu