convert graph in mol dataset back to rdkit mol object

snap-stanford / ogb

Benchmark datasets, data loaders, and evaluators for graph machine learning

https://ogb.stanford.edu

MIT License

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convert graph in mol dataset back to rdkit mol object #345

Closed APJansen closed 2 years ago

APJansen commented 2 years ago

Is there any way to convert a graph in one of the mol datasets, for example molhiv, back to an rdkit molecule? I'd like to visualize it, which is possible with networkx, but rdkit's visualization has much more information.

weihua916 commented 2 years ago

See https://github.com/snap-stanford/ogb/issues/90