[Rdkit-discuss] Question of substructure "neighborhood"

[Storer, J. (J) <JWS...@do...>]

Dear RDKit experts,

Substructure search is working well these days.  RDKit is wonderful.

For subsequent QM calcs., I would like to get the "next atom over" or the "one-atom-neighborhood" surrounding a substructure.

The result would be something bigger than the original substructure with open valence capped by Hydrogen.

Thanks for your thoughts,
Joey Storer
Dow Inc.


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