substructure

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Beyond Message Passing: Neural Graph Pattern Machine, ICML 2025

Retrieve analogs given a query molecule (sdf) and a database (sdf)

database analog finder drug-discovery query-engine substructure similaritysearch

Artifical "saturation" of Bemis-Murcko scaffolds retrieved with DataWarrior.

python scaffold similarity openbabel substructure datawarrior murcko

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