Beyond Message Passing: Neural Graph Pattern Machine, ICML 2025

Repository for files related to DEREP-NP dereplication database

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

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

Haskell code to find substructures within lists along with their selectors.

Tutorial for Oklahoma State University HEP Group